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

• ChemBase编号: 852232
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCCc1ccc(cc1)O)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNCCc2ccc(cc2)O)cc2c1ccc(c2)C
• InChI: InChI=1S/C22H24N2O2/c1-3-12-24-21-9-4-16(2)13-18(21)14-19(22(24)26)15-23-11-10-17-5-7-20(25)8-6-17/h3-9,13-14,23,25H,1,10-12,15H2,2H3
• InChIKey: QWABRPWVBKWXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.296989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76229984
• LogD (pH = 7.4): 2.128643
• Log P: 3.6034126
• 摩尔折射率: 106.5114 cm^3
• 极化性: 40.391533 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.36
• LOG S: -4.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7