3-cyclohexyl-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)propanamide

• ChemBase编号: 365664
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: n1c(oc(c1CNC(=O)CCC1CCCCC1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCC1CCCCC1
• InChI: InChI=1S/C23H31N3O4/c1-16-20(14-24-21(27)12-11-17-7-4-3-5-8-17)26-23(30-16)18-9-6-10-19(13-18)25-22(28)15-29-2/h6,9-10,13,17H,3-5,7-8,11-12,14-15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: IFEQDEPBLRISOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)propanamide
• IUPAC传统名: 3-cyclohexyl-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)propanamide
• 别名: 3-cyclohexyl-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.731044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9758124
• LogD (pH = 7.4): 2.9758148
• Log P: 2.975817
• 摩尔折射率: 126.1084 cm^3
• 极化性: 44.660378 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.58
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8