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

• ChemBase编号: 468138
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(CCC(O)(C)C)ccc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cccc(c1)CCC(O)(C)C)C)C)C
• InChI: InChI=1S/C20H28N2O2S/c1-13(18-14(2)25-15(3)21-18)22(6)19(23)17-9-7-8-16(12-17)10-11-20(4,5)24/h7-9,12-13,24H,10-11H2,1-6H3
• InChIKey: ZQDRYSYQAFSNHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7334144
• LogD (pH = 7.4): 3.7366562
• Log P: 3.7366977
• 摩尔折射率: 103.4484 cm^3
• 极化性: 39.321228 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.26
• LOG S: -3.76
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6