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

• ChemBase编号: 335551
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(C)(C)C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(CC(C)(C)C)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C22H29N3O3/c1-14-18(13-23-19(26)12-22(2,3)4)25-21(28-14)16-10-5-6-11-17(16)24-20(27)15-8-7-9-15/h5-6,10-11,15H,7-9,12-13H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: ZPFGJWMAGHCONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3,3-dimethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)cyclobutanecarboxamide
• IUPAC传统名: N-(2-{4-[(3,3-dimethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)cyclobutanecarboxamide
• 别名: N-[2-(4-{[(3,3-dimethylbutanoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.608392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3597984
• LogD (pH = 7.4): 3.3597991
• Log P: 3.3598018
• 摩尔折射率: 119.5285 cm^3
• 极化性: 42.122684 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -5.54
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7