methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-(2-methylfuran-3-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 416283
• 分子式: C24H28N4O6
• 平均质量: 468.50232
• 单一同位素质量: 468.20088464
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(occ1)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccoc1C
• InChI: InChI=1S/C24H28N4O6/c1-16-18(7-12-33-16)23(30)27-8-6-19-22(24(31)32-3)20(13-21(29)28(19)10-9-27)34-11-4-5-17-14-25-26(2)15-17/h7,12-15H,4-6,8-11H2,1-3H3
• InChIKey: ISJBSGHRBOKYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-(2-methylfuran-3-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methylfuran-3-carbonyl)-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methyl-3-furoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-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): 0.82729214
• LogD (pH = 7.4): 0.8274142
• Log P: 0.82741576
• 摩尔折射率: 137.8166 cm^3
• 极化性: 46.503166 Å^3
• 极化表面积: 107.11 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: 1.03
• LOG S: -4.41
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 7