N-cyclohexyl-5-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 788305
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C17H21N3O2/c1-13-16(19-12-22-13)17(21)20(15-8-3-2-4-9-15)11-14-7-5-6-10-18-14/h5-7,10,12,15H,2-4,8-9,11H2,1H3
• InChIKey: SRRZBJCCGMXCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-5-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-cyclohexyl-5-methyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1684244
• LogD (pH = 7.4): 2.1858573
• Log P: 2.1860843
• 摩尔折射率: 83.3646 cm^3
• 极化性: 31.779888 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.06
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4