5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}furan-2-carboxamide

• ChemBase编号: 699422
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: s1c(nnc1C)SCCCNC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C16H19N3O3S2/c1-11-18-19-15(24-11)23-10-4-9-17-14(20)13-6-5-12(22-13)7-8-16(2,3)21/h5-6,21H,4,9-10H2,1-3H3,(H,17,20)
• InChIKey: KOSUBJAFDLRUTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.471114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3999339
• LogD (pH = 7.4): 1.3999361
• Log P: 1.3999364
• 摩尔折射率: 94.814 cm^3
• 极化性: 35.728508 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.45
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8