N-(cyclopropylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-propylpropanamide

• ChemBase编号: 443969
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C22H28N4O2/c1-2-13-26(15-16-7-8-16)22(27)12-11-21-25-24-20(28-21)10-9-17-14-23-19-6-4-3-5-18(17)19/h3-6,14,16,23H,2,7-13,15H2,1H3
• InChIKey: ZJWWFWIQJKMEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-propylpropanamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-propylpropanamide
• 别名: N-(cyclopropylmethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.703665
• LogD (pH = 7.4): 2.7036653
• Log P: 2.7036653
• 摩尔折射率: 109.9979 cm^3
• 极化性: 42.65066 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 17.13493

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8