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

• ChemBase编号: 680809
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(nc(cs1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-18(2,23)9-8-13-6-5-7-14(10-13)16(22)19-11-15-12-24-17(20-15)21(3)4/h5-7,10,12,23H,8-9,11H2,1-4H3,(H,19,22)
• InChIKey: LPLCIOBNQQCIET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9672117
• LogD (pH = 7.4): 2.9676204
• Log P: 2.9676256
• 摩尔折射率: 98.4627 cm^3
• 极化性: 36.943752 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.12
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7