N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 631049
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-3-17-21-13(2)18(25-17)19(24)22-16-8-10-23(11-9-16)12-14-4-6-15(20)7-5-14/h4-7,16H,3,8-12H2,1-2H3,(H,22,24)
• InChIKey: VLLGTNOIJOEREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(4-chlorobenzyl)piperidin-4-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17952839
• LogD (pH = 7.4): 1.8365744
• Log P: 2.2197495
• 摩尔折射率: 99.1476 cm^3
• 极化性: 37.83943 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.19
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5