7-chloro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 433223
• 分子式: C25H24ClN3O2
• 平均质量: 433.92996
• 单一同位素质量: 433.1557047
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN(CC(c1ccccc1)O)C)Cc1ncccc1
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)Cl)CC(c1ccccc1)O
• InChI: InChI=1S/C25H24ClN3O2/c1-28(17-24(30)18-7-3-2-4-8-18)15-20-13-19-10-11-21(26)14-23(19)29(25(20)31)16-22-9-5-6-12-27-22/h2-14,24,30H,15-17H2,1H3
• InChIKey: NCOIHVQXDDVYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 7-chloro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.111544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66942966
• LogD (pH = 7.4): 2.4356947
• Log P: 3.5711896
• 摩尔折射率: 123.5671 cm^3
• 极化性: 47.649323 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7