{[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 596175
• 分子式: C22H21ClN4O2
• 平均质量: 408.88074
• 单一同位素质量: 408.13530361
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CNCc1nonc1C)OCCc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCc1nonc1C)OCCc1ccccc1
• InChI: InChI=1S/C22H21ClN4O2/c1-15-21(27-29-26-15)14-24-13-18-11-17-7-8-19(23)12-20(17)25-22(18)28-10-9-16-5-3-2-4-6-16/h2-8,11-12,24H,9-10,13-14H2,1H3
• InChIKey: QDHRNYKTRNZDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[7-chloro-2-(2-phenylethoxy)-3-quinolinyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2028253
• LogD (pH = 7.4): 4.2143927
• Log P: 4.269375
• 摩尔折射率: 113.2289 cm^3
• 极化性: 44.355003 Å^3
• 极化表面积: 73.07 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: 6
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.9
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 8