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

• ChemBase编号: 457281
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: n1c(oc(c1CNC(=O)c1c(cc(cc1)C)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc(cc1C)C)COc1ccc(cc1)C
• InChI: InChI=1S/C29H29N3O4/c1-18-8-11-24(12-9-18)35-17-27(33)31-23-7-5-6-22(15-23)29-32-26(21(4)36-29)16-30-28(34)25-13-10-19(2)14-20(25)3/h5-15H,16-17H2,1-4H3,(H,30,34)(H,31,33)
• InChIKey: HZMGDHJOJQTVHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.314604
• LogD (pH = 7.4): 5.3146043
• Log P: 5.314608
• 摩尔折射率: 151.0329 cm^3
• 极化性: 53.05611 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.68
• LOG S: -8.41
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8