3-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 725474
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(=O)n(c2c(cc1CNCCn1cncc1)cc(cc2)C)CCOC
• Canonical SMILES: COCCn1c(=O)c(CNCCn2cncc2)cc2c1ccc(c2)C
• InChI: InChI=1S/C19H24N4O2/c1-15-3-4-18-16(11-15)12-17(19(24)23(18)9-10-25-2)13-20-5-7-22-8-6-21-14-22/h3-4,6,8,11-12,14,20H,5,7,9-10,13H2,1-2H3
• InChIKey: UVEIBGZBYPYEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(imidazol-1-yl)ethyl]amino}methyl)-1-(2-methoxyethyl)-6-methylquinolin-2-one
• 别名: 3-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-1-(2-methoxyethyl)-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8558804
• LogD (pH = 7.4): 0.13580969
• Log P: 1.2750591
• 摩尔折射率: 98.9842 cm^3
• 极化性: 37.508953 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.71
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7