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

• ChemBase编号: 318768
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1c(oc(c1CNC(=O)CCC)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: CCCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O4/c1-4-6-22(28)25-14-21-17(3)31-24(27-21)18-7-5-8-19(13-18)26-23(29)15-30-20-11-9-16(2)10-12-20/h5,7-13H,4,6,14-15H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: ZMUOZNMNYYWHTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.578691
• LogD (pH = 7.4): 3.5786917
• Log P: 3.5786955
• 摩尔折射率: 129.5079 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -6.12
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7