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

• ChemBase编号: 329159
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C17H19F2N3O3/c1-21-7-6-11(8-21)22(2)17(23)13-9-25-15(20-13)10-24-14-5-3-4-12(18)16(14)19/h3-5,9,11H,6-8,10H2,1-2H3
• InChIKey: XUGOUPIZHKFIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-(1-methyl-3-pyrrolidinyl)-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): -0.828408
• LogD (pH = 7.4): 0.91185534
• Log P: 1.4911985
• 摩尔折射率: 86.6885 cm^3
• 极化性: 32.60712 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.16
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5