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

• ChemBase编号: 329629
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(Cl)ccc1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C24H26ClN3O3/c1-15(2)10-23(30)27-20-9-5-7-18(13-20)24-28-21(16(3)31-24)14-26-22(29)12-17-6-4-8-19(25)11-17/h4-9,11,13,15H,10,12,14H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: VBLQBUOBAKSGCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.013184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.27377
• LogD (pH = 7.4): 4.273773
• Log P: 4.273774
• 摩尔折射率: 132.5799 cm^3
• 极化性: 46.93999 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 4.07
• LOG S: -7.04
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7