5-(2,4-difluorophenoxymethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 750684
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C18H18F2N4O3/c1-12-21-6-8-24(12)7-2-5-22-18(25)16-10-14(27-23-16)11-26-17-4-3-13(19)9-15(17)20/h3-4,6,8-10H,2,5,7,11H2,1H3,(H,22,25)
• InChIKey: DEMNITDEMQMTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[3-(2-methylimidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6472366
• LogD (pH = 7.4): 1.415136
• Log P: 1.6601161
• 摩尔折射率: 93.7358 cm^3
• 极化性: 34.496357 Å^3
• 极化表面积: 82.18 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: 2.13
• LOG S: -5.77
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8