2-(2,3-difluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 365352
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C17H18F2N2O4/c1-21(9-17(10-22)5-6-17)16(23)12-7-25-14(20-12)8-24-13-4-2-3-11(18)15(13)19/h2-4,7,22H,5-6,8-10H2,1H3
• InChIKey: BIZXKIMSOUDSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4021591
• LogD (pH = 7.4): 1.4021591
• Log P: 1.4021591
• 摩尔折射率: 84.2176 cm^3
• 极化性: 31.772305 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.55
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7