2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 758020
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C17H16F2N4O3/c1-10-6-20-14(21-10)7-23(2)17(24)12-8-26-15(22-12)9-25-13-5-3-4-11(18)16(13)19/h3-6,8H,7,9H2,1-2H3,(H,20,21)
• InChIKey: JIVSCNXHRLEHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70659924
• LogD (pH = 7.4): 1.315688
• Log P: 1.3348918
• 摩尔折射率: 87.5887 cm^3
• 极化性: 32.674458 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.13
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6