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

• ChemBase编号: 420993
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1c(oc(c1CNC(=O)C(C)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C(C)C)COc1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O4/c1-15(2)23(29)25-13-21-17(4)31-24(27-21)18-6-5-7-19(12-18)26-22(28)14-30-20-10-8-16(3)9-11-20/h5-12,15H,13-14H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: PNFLLPBYDFWQRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.432555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6771085
• LogD (pH = 7.4): 3.6771092
• Log P: 3.677113
• 摩尔折射率: 129.4814 cm^3
• 极化性: 45.676495 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: 2.98
• LOG S: -6.1
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7