N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 638040
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H20N4O3S/c1-11-4-5-14(9-20-11)24-10-15-8-16(22-25-15)18(23)19-7-6-17-21-12(2)13(3)26-17/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,23)
• InChIKey: GYXMYIWBZMKSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.459253
• LogD (pH = 7.4): 1.6656766
• Log P: 1.6691347
• 摩尔折射率: 97.9862 cm^3
• 极化性: 36.785587 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: 2.23
• LOG S: -5.71
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7