1-(2-cyclopropylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 487717
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C26H27N3O2/c1-18-6-2-3-7-20(18)17-29-15-14-28(13-12-25(29)30)26(31)22-16-24(19-10-11-19)27-23-9-5-4-8-21(22)23/h2-9,16,19H,10-15,17H2,1H3
• InChIKey: SOZGYWJDCJXCHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-cyclopropylquinoline-4-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(2-cyclopropyl-4-quinolinyl)carbonyl]-4-(2-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7603285
• LogD (pH = 7.4): 3.7618153
• Log P: 3.7618344
• 摩尔折射率: 120.9262 cm^3
• 极化性: 47.39915 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.32
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4