2-ethyl-4-methyl-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 739374
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(C(=O)Nc2sc(nn2)CCOc2cc(ccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C18H20N4O3S/c1-4-14-19-12(3)16(25-14)17(23)20-18-22-21-15(26-18)8-9-24-13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3,(H,20,22,23)
• InChIKey: VEIVNCKZCWULAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.179263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7308285
• LogD (pH = 7.4): 2.6684866
• Log P: 2.7316923
• 摩尔折射率: 100.7854 cm^3
• 极化性: 36.939693 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.1
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7