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

• ChemBase编号: 396761
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-3-18-21-15(2)19(25-18)20(24)22-17-10-7-12-23(14-17)13-11-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,22,24)
• InChIKey: XCACROKVGRJFIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.070049375
• LogD (pH = 7.4): 1.6896435
• Log P: 2.3617687
• 摩尔折射率: 98.877 cm^3
• 极化性: 37.725025 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5