2-(dimethyl-1,3-thiazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 599220
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: c1(CC(=O)N(Cc2c(ccs2)C)Cc2ncccc2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C19H21N3OS2/c1-13-7-9-24-18(13)12-22(11-16-6-4-5-8-20-16)19(23)10-17-14(2)21-15(3)25-17/h4-9H,10-12H2,1-3H3
• InChIKey: HQFFARLQZAIGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0165675
• LogD (pH = 7.4): 3.0358682
• Log P: 3.0361192
• 摩尔折射率: 101.4831 cm^3
• 极化性: 38.900974 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.76
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6