methyl 3-[(3-ethoxyphenyl)methyl]-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: 485301
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCC)ccc1)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: CCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1cnn(c1)C
• InChI: InChI=1S/C27H34N4O5/c1-4-35-22-9-5-7-20(15-22)19-30-11-10-23-26(27(33)34-3)24(16-25(32)31(23)13-12-30)36-14-6-8-21-17-28-29(2)18-21/h5,7,9,15-18H,4,6,8,10-14,19H2,1-3H3
• InChIKey: GMDUEHJKNDTWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-ethoxyphenyl)methyl]-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-[(3-ethoxyphenyl)methyl]-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-(3-ethoxybenzyl)-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): 0.3760664
• LogD (pH = 7.4): 1.9973876
• Log P: 2.33015
• 摩尔折射率: 151.0362 cm^3
• 极化性: 52.66242 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.43
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 8