3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-6-methyl-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 354773
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCCc1ccc(cc1)OC)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNCCc2ccc(cc2)OC)cc2c1ccc(c2)C
• InChI: InChI=1S/C23H26N2O2/c1-4-13-25-22-10-5-17(2)14-19(22)15-20(23(25)26)16-24-12-11-18-6-8-21(27-3)9-7-18/h4-10,14-15,24H,1,11-13,16H2,2-3H3
• InChIKey: ZONPXLRSRANBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-6-methyl-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-6-methyl-1-(prop-2-en-1-yl)quinolin-2-one
• 别名: 1-allyl-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9080783
• LogD (pH = 7.4): 2.2749398
• Log P: 4.0018206
• 摩尔折射率: 110.9937 cm^3
• 极化性: 42.310764 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.95
• LOG S: -4.61
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 7