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

• ChemBase编号: 313281
• 分子式: C21H26N2O5S
• 平均质量: 418.50654
• 单一同位素质量: 418.15624294
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: CCCC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1cscc1
• InChI: InChI=1S/C21H26N2O5S/c1-3-4-18(24)22-8-5-16-20(21(26)27-2)17(13-19(25)23(16)10-9-22)28-11-6-15-7-12-29-14-15/h7,12-14H,3-6,8-11H2,1-2H3
• InChIKey: WTRABILLZRECDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-butanoyl-7-oxo-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 3-butanoyl-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-butyryl-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.686552
• LogD (pH = 7.4): 1.6865523
• Log P: 1.6865523
• 摩尔折射率: 112.3123 cm^3
• 极化性: 42.21042 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.99
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5