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

• ChemBase编号: 462086
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCCCC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-13-10-16(22-19-13)17(21)20(15-7-3-2-4-8-15)12-14-6-5-9-18-11-14/h5-6,9-11,15H,2-4,7-8,12H2,1H3
• InChIKey: ODVVXMXIXOAQHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9209735
• LogD (pH = 7.4): 1.9922168
• Log P: 1.9932262
• 摩尔折射率: 84.3107 cm^3
• 极化性: 31.779465 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: 0.9
• LOG S: -0.85
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4