methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 784062
• 分子式: C24H31N3O6S
• 平均质量: 489.58444
• 单一同位素质量: 489.19335673
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc(NC(=O)C)cc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C24H31N3O6S/c1-16(28)25-21-7-6-18(34-21)14-26-9-8-19-23(24(30)31-2)20(13-22(29)27(19)11-10-26)33-15-17-5-3-4-12-32-17/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H,25,28)
• InChIKey: QLXRAPXRZJHRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[5-(acetylamino)-2-thienyl]methyl}-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 11.175748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2652978
• LogD (pH = 7.4): 1.217252
• Log P: 1.4251957
• 摩尔折射率: 130.7209 cm^3
• 极化性: 49.32412 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.09
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7