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

• ChemBase编号: 864545
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C(c1ccccc1)OC)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C26H29N3O5S/c1-27(16-18-10-14-35-17-18)25(31)23-20-9-11-28(12-13-29(20)22(30)15-21(23)33-2)26(32)24(34-3)19-7-5-4-6-8-19/h4-8,10,14-15,17,24H,9,11-13,16H2,1-3H3
• InChIKey: GEMZRIOIDQNUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(2-methoxy-2-phenylacetyl)-N-methyl-7-oxo-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-3-(2-methoxy-2-phenylacetyl)-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[methoxy(phenyl)acetyl]-N-methyl-7-oxo-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.276275
• LogD (pH = 7.4): 1.2762765
• Log P: 1.2762765
• 摩尔折射率: 135.9872 cm^3
• 极化性: 51.14057 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.65
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5