N'-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[(5-methylthiophen-2-yl)methyl]ethanediamide

• ChemBase编号: 450555
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)C(=O)Nc1nnc(s1)CC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H22N4O2S2/c1-4-6-9-20(10-12-8-7-11(3)23-12)15(22)14(21)17-16-19-18-13(5-2)24-16/h7-8H,4-6,9-10H2,1-3H3,(H,17,19,21)
• InChIKey: LSOXXIJYZATXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[(5-methylthiophen-2-yl)methyl]ethanediamide
• IUPAC传统名: N'-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[(5-methylthiophen-2-yl)methyl]ethanediamide
• 别名: N-butyl-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-[(5-methyl-2-thienyl)methyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 9.699649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7009437
• LogD (pH = 7.4): 3.6989064
• Log P: 3.700971
• 摩尔折射率: 98.636 cm^3
• 极化性: 36.249702 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.42
• LOG S: -3.94
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8