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

• ChemBase编号: 356134
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C(c1ccccc1)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C26H29N3O4S/c1-18(20-7-5-4-6-8-20)25(31)28-11-9-21-24(22(33-3)15-23(30)29(21)13-12-28)26(32)27(2)16-19-10-14-34-17-19/h4-8,10,14-15,17-18H,9,11-13,16H2,1-3H3
• InChIKey: WFEDMFNPOMBRLA-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8912932
• LogD (pH = 7.4): 1.8912947
• Log P: 1.8912947
• 摩尔折射率: 134.4723 cm^3
• 极化性: 50.429893 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.92
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5