methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 456396
• 分子式: C23H26N4O4S
• 平均质量: 454.54194
• 单一同位素质量: 454.16747633
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nccs1)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C23H26N4O4S/c1-30-23(29)22-18-6-9-26(16-20-25-8-13-32-20)10-11-27(18)21(28)14-19(22)31-12-3-5-17-4-2-7-24-15-17/h2,4,7-8,13-15H,3,5-6,9-12,16H2,1H3
• InChIKey: MIMZUOXFPGMNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[3-(pyridin-3-yl)propoxy]-3-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[3-(3-pyridinyl)propoxy]-3-(1,3-thiazol-2-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18473805
• LogD (pH = 7.4): 1.1871403
• Log P: 1.21744
• 摩尔折射率: 123.2995 cm^3
• 极化性: 46.64165 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.83
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 8