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

• ChemBase ID: 414190
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC=C(C)C)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15(2)4-7-23-8-5-17-20(21(26)22-13-16-6-11-28-14-16)18(27-3)12-19(25)24(17)10-9-23/h4,6,11-12,14H,5,7-10,13H2,1-3H3,(H,22,26)
• InChIKey: DOJFPLFRFCJYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.051785685
• LogD (pH = 7.4): 1.2886208
• Log P: 1.4246444
• Molar Refractivity: 115.1262 cm^3
• Polarizability: 42.747192 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.76
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5