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

• ChemBase编号: 824288
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1nccc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CCn1cccn1
• InChI: InChI=1S/C23H26N4O5S/c1-31-23(30)22-18-3-9-25(20(28)4-10-26-8-2-7-24-26)11-12-27(18)21(29)15-19(22)32-13-5-17-6-14-33-16-17/h2,6-8,14-16H,3-5,9-13H2,1H3
• InChIKey: KOTZJHIYCMYZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[3-(1H-pyrazol-1-yl)propanoyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[3-(pyrazol-1-yl)propanoyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[3-(1H-pyrazol-1-yl)propanoyl]-9-[2-(3-thienyl)ethoxy]-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): 0.88076055
• LogD (pH = 7.4): 0.88089365
• Log P: 0.8808954
• 摩尔折射率: 136.1861 cm^3
• 极化性: 46.796844 Å^3
• 极化表面积: 93.97 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: 1.82
• LOG S: -4.29
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8