methyl 3-[(1-methyl-1H-pyrazol-4-yl)methyl]-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: 385462
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cn(nc1)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cnn(c1)C
• InChI: InChI=1S/C22H26N4O4S/c1-24-13-17(12-23-24)14-25-6-3-18-21(22(28)29-2)19(11-20(27)26(18)8-7-25)30-9-4-16-5-10-31-15-16/h5,10-13,15H,3-4,6-9,14H2,1-2H3
• InChIKey: SGCKRIAZPLDQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-methyl-1H-pyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methyl-1H-pyrazol-4-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10664684
• LogD (pH = 7.4): 1.3012803
• Log P: 1.4668865
• 摩尔折射率: 132.3292 cm^3
• 极化性: 45.14324 Å^3
• 极化表面积: 76.9 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: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7