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

• ChemBase编号: 623844
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: n1nc(sc1CCNC(=O)C(CC(C)C)O)C
• Canonical SMILES: CC(CC(C(=O)NCCc1nnc(s1)C)O)C
• InChI: InChI=1S/C11H19N3O2S/c1-7(2)6-9(15)11(16)12-5-4-10-14-13-8(3)17-10/h7,9,15H,4-6H2,1-3H3,(H,12,16)
• InChIKey: SHDNTJMLIFABLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.155873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13177423
• LogD (pH = 7.4): 0.1317764
• Log P: 0.13177721
• 摩尔折射率: 67.6432 cm^3
• 极化性: 25.634693 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.5
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6