4-(cyclopropylmethyl)-1-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 722029
• 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(CC3CC3)CC2)cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C26H27N3O2/c1-18-6-10-20(11-7-18)24-16-22(21-4-2-3-5-23(21)27-24)26(31)28-13-12-25(30)29(15-14-28)17-19-8-9-19/h2-7,10-11,16,19H,8-9,12-15,17H2,1H3
• InChIKey: MCTOKJIDNYDMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-{[2-(4-methylphenyl)-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): 3.9396265
• LogD (pH = 7.4): 3.939845
• Log P: 3.939848
• 摩尔折射率: 121.0291 cm^3
• 极化性: 48.873234 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: 4.49
• LOG S: -4.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4