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

• ChemBase编号: 435751
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(C)cccc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C26H30N4O5/c1-18-7-4-5-9-20(18)25(32)29-11-10-21-24(26(33)34-3)22(15-23(31)30(21)13-12-29)35-14-6-8-19-16-27-28(2)17-19/h4-5,7,9,15-17H,6,8,10-14H2,1-3H3
• InChIKey: BGQLOLMTUKZFDQ-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-methylbenzoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methylbenzoyl)-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-methylbenzoyl)-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): 2.0009065
• LogD (pH = 7.4): 2.0010288
• Log P: 2.0010304
• 摩尔折射率: 145.1947 cm^3
• 极化性: 49.560543 Å^3
• 极化表面积: 93.97 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: 1.86
• LOG S: -5.63
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7