3-(3-hydroxy-3-methylbutyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide

• ChemBase编号: 419380
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1nc(sc1CCNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-12-19-20-15(23-12)8-10-18-16(21)14-6-4-5-13(11-14)7-9-17(2,3)22/h4-6,11,22H,7-10H2,1-3H3,(H,18,21)
• InChIKey: FJHCLVWNTCKCOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6433539
• LogD (pH = 7.4): 1.643357
• Log P: 1.643357
• 摩尔折射率: 93.6729 cm^3
• 极化性: 34.881653 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.78
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7