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

• ChemBase编号: 365220
• 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)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C1CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C21H22N2O2/c1-14-2-5-16-11-17(21(25)22-20(16)10-14)13-23(18-6-7-18)12-15-3-8-19(24)9-4-15/h2-5,8-11,18,24H,6-7,12-13H2,1H3,(H,22,25)
• InChIKey: DGNFCXYNIWZZKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0875884
• LogD (pH = 7.4): 2.8545852
• Log P: 3.616729
• 摩尔折射率: 101.9837 cm^3
• 极化性: 38.12623 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