1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 497816
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(CN2CCC(=O)NCC2C)cc2c1cc(cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCC(=O)NCC1C
• InChI: InChI=1S/C24H27N3O2/c1-16-4-5-19-13-20(15-27-11-10-23(28)25-14-17(27)2)24(26-22(19)12-16)18-6-8-21(29-3)9-7-18/h4-9,12-13,17H,10-11,14-15H2,1-3H3,(H,25,28)
• InChIKey: FBCFNJVLJOJDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.575216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6971277
• LogD (pH = 7.4): 2.3398354
• Log P: 3.8379025
• 摩尔折射率: 114.7433 cm^3
• 极化性: 47.152447 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4