N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 454650
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-23(2)20(11-7-4-8-12-20)15-21-19(24)17-13-26-18(22-17)14-25-16-9-5-3-6-10-16/h3,5-6,9-10,13H,4,7-8,11-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: GAKSEGLELSLVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.195055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62080234
• LogD (pH = 7.4): 0.6860956
• Log P: 2.7569559
• 摩尔折射率: 99.6962 cm^3
• 极化性: 38.63486 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.37
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6