N-(2,3-dihydro-1H-inden-1-yl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 461581
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O2/c29-22(26-21-11-9-16-5-1-2-6-18(16)21)12-14-24-28-27-23(30-24)13-10-17-15-25-20-8-4-3-7-19(17)20/h1-8,15,21,25H,9-14H2,(H,26,29)
• InChIKey: KFIOIRIOYGEPQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9535475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.088779
• LogD (pH = 7.4): 3.088779
• Log P: 3.088779
• 摩尔折射率: 116.08 cm^3
• 极化性: 44.87825 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -6.48
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7