2-[(dimethylamino)methyl]-N-methyl-N-(quinolin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 472450
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N(Cc1cnc2c(c1)cccc2)C)C
• InChI: InChI=1S/C18H20N4OS/c1-21(2)11-17-20-16(12-24-17)18(23)22(3)10-13-8-14-6-4-5-7-15(14)19-9-13/h4-9,12H,10-11H2,1-3H3
• InChIKey: KVCOZCVKDQDTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-methyl-N-(quinolin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-methyl-N-(quinolin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-methyl-N-(quinolin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4139509
• LogD (pH = 7.4): 2.1856892
• Log P: 2.2125723
• 摩尔折射率: 96.1698 cm^3
• 极化性: 37.88742 Å^3
• 极化表面积: 49.33 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: 0.95
• LOG S: -2.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5