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

• ChemBase编号: 827083
• 分子式: C21H23N5O5S
• 平均质量: 457.50282
• 单一同位素质量: 457.14198986
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1ncnc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C21H23N5O5S/c1-30-21(29)20-16-4-6-24(19(28)12-25-14-22-13-23-25)7-8-26(16)18(27)11-17(20)31-9-5-15-3-2-10-32-15/h2-3,10-11,13-14H,4-9,12H2,1H3
• InChIKey: LVZJCJALKNVIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(thiophen-2-yl)ethoxy]-3-[2-(1H-1,2,4-triazol-1-yl)acetyl]-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-[2-(1,2,4-triazol-1-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-thienyl)ethoxy]-3-(1H-1,2,4-triazol-1-ylacetyl)-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): 0.089597784
• LogD (pH = 7.4): 0.08979984
• Log P: 0.089802414
• 摩尔折射率: 130.5553 cm^3
• 极化性: 44.133945 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 7