N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(dimethylamino)-N-methylbenzamide

• ChemBase编号: 665350
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(N(C)C)ccc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cccc(c1)N(C)C)C)C)C
• InChI: InChI=1S/C17H23N3OS/c1-11(16-12(2)22-13(3)18-16)20(6)17(21)14-8-7-9-15(10-14)19(4)5/h7-11H,1-6H3
• InChIKey: AASMBAXPLOYUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(dimethylamino)-N-methylbenzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(dimethylamino)-N-methylbenzamide
• 别名: 3-(dimethylamino)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1711676
• LogD (pH = 7.4): 3.181576
• Log P: 3.1817098
• 摩尔折射率: 92.6481 cm^3
• 极化性: 34.394436 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4