7-methoxy-3-({[1-(naphthalen-1-yl)ethyl]amino}methyl)-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 390781
• 分子式: C26H24N2O2
• 平均质量: 396.48096
• 单一同位素质量: 396.18377802
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNC(c1c2c(ccc1)cccc2)C)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNC(c2cccc3c2cccc3)C)cc2c1cc(OC)cc2
• InChI: InChI=1S/C26H24N2O2/c1-4-14-28-25-16-22(30-3)13-12-20(25)15-21(26(28)29)17-27-18(2)23-11-7-9-19-8-5-6-10-24(19)23/h1,5-13,15-16,18,27H,14,17H2,2-3H3
• InChIKey: ZZTATJAYFOMEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-({[1-(naphthalen-1-yl)ethyl]amino}methyl)-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-({[1-(naphthalen-1-yl)ethyl]amino}methyl)-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 7-methoxy-3-({[1-(1-naphthyl)ethyl]amino}methyl)-1-(2-propyn-1-yl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1559186
• LogD (pH = 7.4): 2.7363136
• Log P: 4.102623
• 摩尔折射率: 120.484 cm^3
• 极化性: 47.31893 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.56
• LOG S: -5.16
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6