3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methylphenyl)propyl]propanamide

• ChemBase编号: 564459
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c1-3-20(17-10-8-16(2)9-11-17)26-22(29)12-13-23-27-28-24(30-23)14-18-15-25-21-7-5-4-6-19(18)21/h4-11,15,20,25H,3,12-14H2,1-2H3,(H,26,29)
• InChIKey: QKURFWIVKGNGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methylphenyl)propyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methylphenyl)propyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methylphenyl)propyl]propanamide

理论计算性质

Provided by Chembridge

• LOG S: -6.35
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.28

JChem

• 摩尔折射率: 117.8822 cm^3
• 极化性: 45.611946 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.032987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5525048
• LogD (pH = 7.4): 3.552505
• Log P: 3.552505