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编号: 318937
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 9-methoxy-7-oxo-3-(3-phenylpropanoyl)-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 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

理论计算性质

JChem

• Acid pKa: 14.953407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5692002
• LogD (pH = 7.4): 1.5692011
• Log P: 1.5692011
• 摩尔折射率: 129.6021 cm^3
• 极化性: 48.594563 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.36
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6