N-(butan-2-yl)-2-(dimethyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 692153
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(nc(sc1C)C)CC(=O)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)Cc1nc(sc1C)C)Cc1ccncc1)C
• InChI: InChI=1S/C17H23N3OS/c1-5-12(2)20(11-15-6-8-18-9-7-15)17(21)10-16-13(3)22-14(4)19-16/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: SPXVBUATXNHAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(dimethyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.752927
• LogD (pH = 7.4): 2.8659935
• Log P: 2.8676784
• 摩尔折射率: 89.4617 cm^3
• 极化性: 34.413353 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: 1.82
• LOG S: -1.77
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6