4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 382991
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(nc(cs1)C)C(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C19H26N2O2S/c1-13-12-24-17(20-13)14(2)21(5)18(22)16-8-6-15(7-9-16)10-11-19(3,4)23/h6-9,12,14,23H,10-11H2,1-5H3
• InChIKey: VXCDWJCTASCXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0907104
• LogD (pH = 7.4): 3.090835
• Log P: 3.0908368
• 摩尔折射率: 98.3921 cm^3
• 极化性: 37.561752 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: 2.62
• LOG S: -3.96
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6