9-methoxy-7-oxo-3-(3-phenylpropanoyl)-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 318937
• Molecular Formular: C25H27N3O4S
• Molecular Mass: 465.56458
• Monoisotopic Mass: 465.17222736
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O4S/c1-32-21-15-23(30)28-13-12-27(22(29)8-7-18-5-3-2-4-6-18)11-9-20(28)24(21)25(31)26-16-19-10-14-33-17-19/h2-6,10,14-15,17H,7-9,11-13,16H2,1H3,(H,26,31)
• InChIKey: SOWNEXOQSMHKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-oxo-3-(3-phenylpropanoyl)-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-7-oxo-3-(3-phenylpropanoyl)-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-7-oxo-3-(3-phenylpropanoyl)-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5692002
• LogD (pH = 7.4): 1.5692011
• Log P: 1.5692011
• Molar Refractivity: 129.6021 cm^3
• Polarizability: 48.594563 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -5.36
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6