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

• ChemBase编号: 353372
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1c(oc(c1CNC(=O)C(CC)CC)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CCC(C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CC(C)C)CC
• InChI: InChI=1S/C22H31N3O3/c1-6-16(7-2)21(27)23-13-19-15(5)28-22(25-19)17-9-8-10-18(12-17)24-20(26)11-14(3)4/h8-10,12,14,16H,6-7,11,13H2,1-5H3,(H,23,27)(H,24,26)
• InChIKey: YXFJCJZRVWOLRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.572769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9680445
• LogD (pH = 7.4): 3.9680488
• Log P: 3.968049
• 摩尔折射率: 121.4566 cm^3
• 极化性: 42.84701 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.91
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6