3-hydroxy-2,2-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-phenylpropanamide

• ChemBase编号: 614959
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: C(C(=O)NCCCSc1sc(nn1)C)(C(c1ccccc1)O)(C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)C(C(c1ccccc1)O)(C)C
• InChI: InChI=1S/C17H23N3O2S2/c1-12-19-20-16(24-12)23-11-7-10-18-15(22)17(2,3)14(21)13-8-5-4-6-9-13/h4-6,8-9,14,21H,7,10-11H2,1-3H3,(H,18,22)
• InChIKey: IKCRNFULGZELNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2,2-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-phenylpropanamide
• IUPAC传统名: 3-hydroxy-2,2-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-phenylpropanamide
• 别名: 3-hydroxy-2,2-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.791139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4648712
• LogD (pH = 7.4): 2.4648736
• Log P: 2.4648738
• 摩尔折射率: 100.1302 cm^3
• 极化性: 38.24969 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.42
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 8