5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 656639
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C19H23F2N3O3/c1-23-9-4-3-6-13(23)11-24(2)19(25)17-10-14(27-22-17)12-26-18-15(20)7-5-8-16(18)21/h5,7-8,10,13H,3-4,6,9,11-12H2,1-2H3
• InChIKey: GKSUJHCFSMMKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19608179
• LogD (pH = 7.4): 1.9659142
• Log P: 2.7226186
• 摩尔折射率: 97.2172 cm^3
• 极化性: 36.255554 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: 0.91
• LOG S: -2.74
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6