5-(2,6-difluorophenoxymethyl)-N-methyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 735434
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1CNCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)CC1CCCNC1
• InChI: InChI=1S/C18H21F2N3O3/c1-23(10-12-4-3-7-21-9-12)18(24)16-8-13(26-22-16)11-25-17-14(19)5-2-6-15(17)20/h2,5-6,8,12,21H,3-4,7,9-11H2,1H3
• InChIKey: KWBPZISKOUAYDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2881352
• LogD (pH = 7.4): -0.7431999
• Log P: 1.9397565
• 摩尔折射率: 92.2615 cm^3
• 极化性: 34.433475 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6