methyl 7-oxo-9-[2-(pyridin-2-yl)ethoxy]-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 442072
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCc1sccc1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C26H29N3O5S/c1-33-26(32)25-21-10-13-28(23(30)9-4-7-20-8-5-17-35-20)14-15-29(21)24(31)18-22(25)34-16-11-19-6-2-3-12-27-19/h2-3,5-6,8,12,17-18H,4,7,9-11,13-16H2,1H3
• InChIKey: BPSJTJICTCVOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(pyridin-2-yl)ethoxy]-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(pyridin-2-yl)ethoxy]-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-pyridinyl)ethoxy]-3-[4-(2-thienyl)butanoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0215607
• LogD (pH = 7.4): 2.2065058
• Log P: 2.2095153
• 摩尔折射率: 134.2117 cm^3
• 极化性: 50.887 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -5.43
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 9