2,3-dimethyl-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 352732
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(oc(c1CNC(=O)c1c(c(ccc1)C)C)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cccc(c1C)C)C
• InChI: InChI=1S/C25H29N3O3/c1-15(2)12-23(29)27-20-10-7-9-19(13-20)25-28-22(18(5)31-25)14-26-24(30)21-11-6-8-16(3)17(21)4/h6-11,13,15H,12,14H2,1-5H3,(H,26,30)(H,27,29)
• InChIKey: KEPYMYUXZOSGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 2,3-dimethyl-N-({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• 别名: 2,3-dimethyl-N-[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.826914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.716402
• LogD (pH = 7.4): 4.716407
• Log P: 4.716407
• 摩尔折射率: 133.8061 cm^3
• 极化性: 46.5454 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: 4.08
• LOG S: -7.39
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6