5-(2,6-difluorophenoxymethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 464940
• 分子式: C22H29F2N3O3
• 平均质量: 421.4807664
• 单一同位素质量: 421.21769824
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C)C
• InChI: InChI=1S/C22H29F2N3O3/c1-15(2)12-27-9-7-16(8-10-27)13-26(3)22(28)20-11-17(30-25-20)14-29-21-18(23)5-4-6-19(21)24/h4-6,11,15-16H,7-10,12-14H2,1-3H3
• InChIKey: ZBAORXPJEMPWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[(1-isobutyl-4-piperidinyl)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.085452996
• LogD (pH = 7.4): 1.1379589
• Log P: 3.5255508
• 摩尔折射率: 111.3992 cm^3
• 极化性: 41.732487 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7