N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methoxyacetamide

• ChemBase编号: 391936
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: n1c(oc(c1CNC(=O)CC1CCCCC1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC1CCCCC1
• InChI: InChI=1S/C22H29N3O4/c1-15-19(13-23-20(26)11-16-7-4-3-5-8-16)25-22(29-15)17-9-6-10-18(12-17)24-21(27)14-28-2/h6,9-10,12,16H,3-5,7-8,11,13-14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: WDERZUFZRTYGOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5312436
• LogD (pH = 7.4): 2.5312462
• Log P: 2.5312483
• 摩尔折射率: 121.5074 cm^3
• 极化性: 42.821823 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.44
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7