3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 687584
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1c(cc(o1)CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H26N4O4/c1-14(2)18-12-17(29-25-18)13-22-19(26)9-11-21-24-23-20(28-21)10-6-15-4-7-16(27-3)8-5-15/h4-5,7-8,12,14H,6,9-11,13H2,1-3H3,(H,22,26)
• InChIKey: OMHJCONXWBSVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.9475578
• LogD (pH = 7.4): 1.9475594
• Log P: 1.9475603
• Acid pKa: 12.988373
• 质子受体: 5
• 质子供体: 1
• 摩尔折射率: 108.9883 cm^3
• 极化性: 40.72084 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• Log P: 0.43
• 质子受体: 7
• 质子供体: 1
• LOG S: -5.11
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 8