N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohex-1-en-1-yl)acetyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 583277
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1=CCCCC1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C27H31N3O6/c1-34-23-15-25(32)30-12-11-29(24(31)14-18-5-3-2-4-6-18)10-9-20(30)26(23)27(33)28-16-19-7-8-21-22(13-19)36-17-35-21/h5,7-8,13,15H,2-4,6,9-12,14,16-17H2,1H3,(H,28,33)
• InChIKey: XWRCUTOFBQMYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohex-1-en-1-yl)acetyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohex-1-en-1-yl)acetyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclohexen-1-ylacetyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671812
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.029607
• LogD (pH = 7.4): 1.0296082
• Log P: 1.0296084
• Molar Refractivity: 135.5676 cm^3
• Polarizability: 51.07204 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -4.92
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 5