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

• ChemBase编号: 505880
• 分子式: C16H14F2N4O3S2
• 平均质量: 412.4341664
• 单一同位素质量: 412.04753877
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H14F2N4O3S2/c1-9-20-21-16(27-9)26-5-4-19-15(23)13-7-11(25-22-13)8-24-14-3-2-10(17)6-12(14)18/h2-3,6-7H,4-5,8H2,1H3,(H,19,23)
• InChIKey: BAKGCUSIOATSSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3227756
• LogD (pH = 7.4): 2.3227715
• Log P: 2.3227782
• 摩尔折射率: 98.7855 cm^3
• 极化性: 35.973534 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.45
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8