3-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-7-methyl-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 865190
• 分子式: C27H28N2O2
• 平均质量: 412.52342
• 单一同位素质量: 412.21507815
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNCCc1ccc(cc1)O)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNCCc1ccc(cc1)O
• InChI: InChI=1S/C27H28N2O2/c1-20-7-10-23-18-24(19-28-15-13-22-8-11-25(30)12-9-22)27(31)29(26(23)17-20)16-14-21-5-3-2-4-6-21/h2-12,17-18,28,30H,13-16,19H2,1H3
• InChIKey: OHLJRUVVTUXFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-7-methyl-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-7-methyl-1-(2-phenylethyl)quinolin-2-one
• 别名: 3-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-7-methyl-1-(2-phenylethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.297995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0413272
• LogD (pH = 7.4): 3.4010544
• Log P: 4.8839865
• 摩尔折射率: 126.7163 cm^3
• 极化性: 48.407944 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.69
• LOG S: -6.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8