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

• ChemBase编号: 329900
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNC(CO)(C)C)Cc1c(Cl)cccc1
• Canonical SMILES: OCC(NCc1cc2cc(C)ccc2n(c1=O)Cc1ccccc1Cl)(C)C
• InChI: InChI=1S/C22H25ClN2O2/c1-15-8-9-20-17(10-15)11-18(12-24-22(2,3)14-26)21(27)25(20)13-16-6-4-5-7-19(16)23/h4-11,24,26H,12-14H2,1-3H3
• InChIKey: ZNUZOLQGBLBSHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8779652
• LogD (pH = 7.4): 2.5148177
• Log P: 3.7506752
• 摩尔折射率: 110.7669 cm^3
• 极化性: 42.565563 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6