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

• ChemBase编号: 377120
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CCCN(C1)CC1CCCCC1)C
• InChI: InChI=1S/C19H31N3O2/c1-3-17-18(14(2)24-21-17)19(23)20-16-10-7-11-22(13-16)12-15-8-5-4-6-9-15/h15-16H,3-13H2,1-2H3,(H,20,23)
• InChIKey: OKSMWERNAWOODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.420858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.054679897
• LogD (pH = 7.4): 1.6153414
• Log P: 3.0420673
• 摩尔折射率: 96.8185 cm^3
• 极化性: 36.68848 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: 3.53
• LOG S: -4.08
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4