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

• ChemBase编号: 861846
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C18H21F2N3O3/c1-22-8-4-5-12(22)9-23(2)18(24)14-10-26-16(21-14)11-25-15-7-3-6-13(19)17(15)20/h3,6-7,10,12H,4-5,8-9,11H2,1-2H3
• InChIKey: OMXLILQSWWRLGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60614127
• LogD (pH = 7.4): 1.1678039
• Log P: 2.0085611
• 摩尔折射率: 91.3331 cm^3
• 极化性: 34.427006 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.85
• LOG S: -1.66
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6