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

• ChemBase编号: 592088
• 分子式: C22H25N5O5S
• 平均质量: 471.5294
• 单一同位素质量: 471.15763993
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1ncnc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C22H25N5O5S/c1-31-22(30)21-17-4-7-25(19(28)5-8-26-15-23-14-24-26)9-10-27(17)20(29)13-18(21)32-11-6-16-3-2-12-33-16/h2-3,12-15H,4-11H2,1H3
• InChIKey: QSFCLVYGKDMRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(thiophen-2-yl)ethoxy]-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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-2-yl)ethoxy]-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-thienyl)ethoxy]-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.32657212
• LogD (pH = 7.4): 0.3268121
• Log P: 0.32681516
• 摩尔折射率: 135.2547 cm^3
• 极化性: 45.960648 Å^3
• 极化表面积: 106.86 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: 8
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.42
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 8