N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 760021
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1csc(n1)c1cccs1)C)C
• InChI: InChI=1S/C18H19N3OS2/c1-12-6-7-19-14(9-12)10-13(2)21(3)18(22)15-11-24-17(20-15)16-5-4-8-23-16/h4-9,11,13H,10H2,1-3H3
• InChIKey: QHZUOORPRDUPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6758215
• LogD (pH = 7.4): 3.869883
• Log P: 3.8730814
• 摩尔折射率: 107.8506 cm^3
• 极化性: 37.730774 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.7
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5