[1-(dimethyl-1,3-thiazol-4-yl)ethyl][(8-methoxyquinolin-2-yl)methyl]methylamine

• ChemBase编号: 829310
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc2c(OC)cccc2cc1)C)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C19H23N3OS/c1-12(18-13(2)24-14(3)20-18)22(4)11-16-10-9-15-7-6-8-17(23-5)19(15)21-16/h6-10,12H,11H2,1-5H3
• InChIKey: SEDYAYDHFIFTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(8-methoxyquinolin-2-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9457772
• LogD (pH = 7.4): 3.7662032
• Log P: 3.7985253
• 摩尔折射率: 97.7527 cm^3
• 极化性: 39.254284 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.38
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5