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

• ChemBase编号: 390804
• 分子式: C26H27N3O
• 平均质量: 397.51208
• 单一同位素质量: 397.2154125
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN(CCc1ccccc1)C)Cc1ncccc1
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)C)CCc1ccccc1
• InChI: InChI=1S/C26H27N3O/c1-20-11-12-22-17-23(18-28(2)15-13-21-8-4-3-5-9-21)26(30)29(25(22)16-20)19-24-10-6-7-14-27-24/h3-12,14,16-17H,13,15,18-19H2,1-2H3
• InChIKey: IZQVXALRQFEYBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1387178
• LogD (pH = 7.4): 2.7048016
• Log P: 4.3995624
• 摩尔折射率: 122.596 cm^3
• 极化性: 46.910606 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7