N-cyclohexyl-3-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 619766
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(C1CCCCC1)Cc1ccccn1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)12-17-13-19(25-22-17)20(24)23(18-9-4-3-5-10-18)14-16-8-6-7-11-21-16/h6-8,11,13,15,18H,3-5,9-10,12,14H2,1-2H3
• InChIKey: KNTMSVOOZJOYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-3-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-cyclohexyl-3-isobutyl-N-(2-pyridinylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4891613
• LogD (pH = 7.4): 3.5065944
• Log P: 3.5068216
• 摩尔折射率: 97.565 cm^3
• 极化性: 37.295662 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.31
• LOG S: -2.36
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6