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

• ChemBase编号: 492502
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCC2)cc1)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C27H32N4O5/c1-29-17-20(16-28-29)4-3-12-35-24-15-25(32)31-11-10-30(9-7-22(31)26(24)27(33)34-2)18-19-5-6-23-21(14-19)8-13-36-23/h5-6,14-17H,3-4,7-13,18H2,1-2H3
• InChIKey: OBXKYMJMYWMREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.0030457072
• LogD (pH = 7.4): 1.6482261
• Log P: 2.0132306
• 摩尔折射率: 149.5972 cm^3
• 极化性: 51.86272 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.29
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 8