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

• ChemBase编号: 654389
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1nc(sc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-4-14-19-20-15(23-14)11-18-16(21)13-7-5-12(6-8-13)9-10-17(2,3)22/h5-8,22H,4,9-11H2,1-3H3,(H,18,21)
• InChIKey: LCRHMSTVLWVKGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.717124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1068783
• LogD (pH = 7.4): 2.1068802
• Log P: 2.1068802
• 摩尔折射率: 93.6004 cm^3
• 极化性: 34.882072 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: 1.7
• LOG S: -3.08
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7