({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 817856
• 分子式: C23H22ClN3OS
• 平均质量: 423.95828
• 单一同位素质量: 423.11721102
• SMILES: c1(c(nc2c(c1)cc(cc2)C)OCc1c(Cl)cccc1)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1OCc1ccccc1Cl)Cc1nccs1
• InChI: InChI=1S/C23H22ClN3OS/c1-16-7-8-21-18(11-16)12-19(13-27(2)14-22-25-9-10-29-22)23(26-21)28-15-17-5-3-4-6-20(17)24/h3-12H,13-15H2,1-2H3
• InChIKey: QYFMQTBBUQUBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: ({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: ({2-[(2-chlorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)methyl(1,3-thiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.223619
• LogD (pH = 7.4): 5.792208
• Log P: 5.807455
• 摩尔折射率: 118.9053 cm^3
• 极化性: 47.101498 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.7
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7