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

• ChemBase编号: 326401
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: n1c(oc(c1CNC(=O)C(NC(=O)C)C(C)C)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C(C(C)C)NC(=O)C)C
• InChI: InChI=1S/C23H32N4O4/c1-13(2)10-20(29)26-18-9-7-8-17(11-18)23-27-19(15(5)31-23)12-24-22(30)21(14(3)4)25-16(6)28/h7-9,11,13-14,21H,10,12H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)
• InChIKey: GQJFRRVBHRAPOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33023
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1863613
• LogD (pH = 7.4): 2.1863613
• Log P: 2.1863658
• 摩尔折射率: 129.3462 cm^3
• 极化性: 45.911682 Å^3
• 极化表面积: 113.33 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: 3
• Log P: 2.11
• LOG S: -4.75
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 7