5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 458102
• 分子式: C19H23ClFN3O3
• 平均质量: 395.8556232
• 单一同位素质量: 395.14119751
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1noc(c1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H23ClFN3O3/c1-23-8-4-3-5-14(23)11-24(2)19(25)17-10-15(27-22-17)12-26-18-7-6-13(21)9-16(18)20/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3
• InChIKey: ZKYKDRYJZPDQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)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): 0.6574234
• LogD (pH = 7.4): 2.4272559
• Log P: 3.1839614
• 摩尔折射率: 101.8056 cm^3
• 极化性: 38.45362 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: 1.1
• LOG S: -3.02
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6