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

• ChemBase编号: 750371
• 分子式: C23H27N5O5S
• 平均质量: 485.55598
• 单一同位素质量: 485.17328999
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCn1ncnc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C23H27N5O5S/c1-32-23(31)22-18-4-8-26(20(29)3-2-7-27-16-24-15-25-27)9-10-28(18)21(30)13-19(22)33-11-5-17-6-12-34-14-17/h6,12-16H,2-5,7-11H2,1H3
• InChIKey: MNDNMQCVDCGODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(thiophen-3-yl)ethoxy]-3-[4-(1H-1,2,4-triazol-1-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-(thiophen-3-yl)ethoxy]-3-[4-(1,2,4-triazol-1-yl)butanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(3-thienyl)ethoxy]-3-[4-(1H-1,2,4-triazol-1-yl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48279166
• LogD (pH = 7.4): 0.48303384
• Log P: 0.48303694
• 摩尔折射率: 140.1152 cm^3
• 极化性: 47.7853 Å^3
• 极化表面积: 106.86 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: 8
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.83
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 9