1-[(2-chlorophenyl)methyl]-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 749611
• 分子式: C25H29ClN2O2
• 平均质量: 424.96296
• 单一同位素质量: 424.19175586
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNC1CC(OCC1)(C)C)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2Cc1ccccc1Cl)CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H29ClN2O2/c1-17-8-9-23-19(12-17)13-20(15-27-21-10-11-30-25(2,3)14-21)24(29)28(23)16-18-6-4-5-7-22(18)26/h4-9,12-13,21,27H,10-11,14-16H2,1-3H3
• InChIKey: CXGUEGOCSCJJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6-methylquinolin-2-one
• 别名: 1-(2-chlorobenzyl)-3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2965194
• LogD (pH = 7.4): 2.635245
• Log P: 4.401963
• 摩尔折射率: 122.9501 cm^3
• 极化性: 47.436558 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.22
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5