N'-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-N-(1,3,4-thiadiazol-2-yl)butanediamide

• ChemBase编号: 459246
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(scnn1)NC(=O)CCC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: O=C(Nc1nncs1)CCC(=O)N(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-8-13(2)10-14(9-12)24-7-6-21(3)16(23)5-4-15(22)19-17-20-18-11-25-17/h8-11H,4-7H2,1-3H3,(H,19,20,22)
• InChIKey: CCADGBQOZDNMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-N-(1,3,4-thiadiazol-2-yl)butanediamide
• IUPAC传统名: N'-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-N-(1,3,4-thiadiazol-2-yl)succinamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-N'-1,3,4-thiadiazol-2-ylsuccinamide

理论计算性质

JChem

• Acid pKa: 10.341388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8064107
• LogD (pH = 7.4): 1.8059449
• Log P: 1.8064169
• 摩尔折射率: 98.869 cm^3
• 极化性: 36.418087 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 2.61
• LOG S: -4.07
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8