N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[2-(4-ethylphenoxy)ethyl]-N'-methylethanediamide

• ChemBase编号: 683695
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)C(=O)Nc1nnc(s1)CC)C
• InChI: InChI=1S/C17H22N4O3S/c1-4-12-6-8-13(9-7-12)24-11-10-21(3)16(23)15(22)18-17-20-19-14(5-2)25-17/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,22)
• InChIKey: GXWMKGALXZLKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[2-(4-ethylphenoxy)ethyl]-N'-methylethanediamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[2-(4-ethylphenoxy)ethyl]-N'-methylethanediamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-methylethanediamide

理论计算性质

JChem

• Acid pKa: 9.700871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.695869
• LogD (pH = 7.4): 2.6938376
• Log P: 2.6958961
• 摩尔折射率: 98.398 cm^3
• 极化性: 36.41218 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: 2.16
• LOG S: -3.69
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8