(2R)-2-hydroxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide

• ChemBase编号: 748792
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)[C@H](O)C
• Canonical SMILES: O=C([C@H](O)C)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C13H15N3O2S/c1-8-5-3-4-6-10(8)7-11-15-16-13(19-11)14-12(18)9(2)17/h3-6,9,17H,7H2,1-2H3,(H,14,16,18)/t9-/m1/s1
• InChIKey: RDJPIZJTPYGQQY-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
• IUPAC传统名: (2R)-2-hydroxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
• 别名: (2R)-2-hydroxy-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.146174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8925844
• LogD (pH = 7.4): 1.8918548
• Log P: 1.8925945
• 摩尔折射率: 76.1254 cm^3
• 极化性: 27.758741 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.67
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4