N'-(furan-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-(3-methylbutan-2-yl)ethanediamide

• ChemBase编号: 745451
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(sc(nn1)C)NC(=O)C(=O)N(C(C(C)C)C)Cc1occc1
• Canonical SMILES: Cc1nnc(s1)NC(=O)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C15H20N4O3S/c1-9(2)10(3)19(8-12-6-5-7-22-12)14(21)13(20)16-15-18-17-11(4)23-15/h5-7,9-10H,8H2,1-4H3,(H,16,18,20)
• InChIKey: WCWYLHCLKWLIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(furan-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-(3-methylbutan-2-yl)ethanediamide
• IUPAC传统名: N'-(furan-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-(3-methylbutan-2-yl)ethanediamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-N'-(5-methyl-1,3,4-thiadiazol-2-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.702833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8388914
• LogD (pH = 7.4): 1.8368692
• Log P: 1.8389187
• 摩尔折射率: 88.7432 cm^3
• 极化性: 32.722874 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.6
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6