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

• ChemBase编号: 455665
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C(=O)(N(Cc1nc(cs1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-13-12-23-16(19-13)11-20(4)17(21)15-7-5-6-14(10-15)8-9-18(2,3)22/h5-7,10,12,22H,8-9,11H2,1-4H3
• InChIKey: PVEQADMWIFKCPV-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.5219262
• LogD (pH = 7.4): 2.5220706
• Log P: 2.5220726
• 摩尔折射率: 93.8982 cm^3
• 极化性: 35.72283 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: 2.28
• LOG S: -3.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6