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

• ChemBase编号: 749542
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H22N2O2/c1-14-5-6-16-11-17(21(25)22-20(16)9-14)13-23(18-7-8-18)12-15-3-2-4-19(24)10-15/h2-6,9-11,18,24H,7-8,12-13H2,1H3,(H,22,25)
• InChIKey: BSZVJCFQDJRHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(3-hydroxyphenyl)methyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({cyclopropyl[(3-hydroxyphenyl)methyl]amino}methyl)-7-methyl-1H-quinolin-2-one
• 别名: 3-{[cyclopropyl(3-hydroxybenzyl)amino]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.435344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4366002
• LogD (pH = 7.4): 3.183691
• Log P: 3.6427624
• 摩尔折射率: 101.9837 cm^3
• 极化性: 38.126263 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.11
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5