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

• ChemBase编号: 601301
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C23H30N4O3/c1-2-13-27(16-18-6-5-14-29-18)23(28)12-11-22-26-25-21(30-22)10-9-17-15-24-20-8-4-3-7-19(17)20/h3-4,7-8,15,18,24H,2,5-6,9-14,16H2,1H3
• InChIKey: PFONUNWAPZSWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.341677
• LogD (pH = 7.4): 2.3416772
• Log P: 2.3416772
• 摩尔折射率: 116.3106 cm^3
• 极化性: 45.183796 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.62
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8