4-[(2-methylphenyl)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 660481
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H29N3O2/c1-17-13-19(3)25-22(14-17)23(15-20(4)27-25)26(31)28-10-9-24(30)29(12-11-28)16-21-8-6-5-7-18(21)2/h5-8,13-15H,9-12,16H2,1-4H3
• InChIKey: OAXSZXAEPAACAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-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): 4.003821
• LogD (pH = 7.4): 4.0088167
• Log P: 4.008881
• 摩尔折射率: 123.6094 cm^3
• 极化性: 47.97645 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.57
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3