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

• ChemBase编号: 594364
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c28-21(25-18-11-15-5-1-2-6-16(15)12-18)9-10-22-26-27-23(29-22)13-17-14-24-20-8-4-3-7-19(17)20/h1-8,14,18,24H,9-13H2,(H,25,28)
• InChIKey: ZEOHGJPIASTNRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.006692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.488303
• LogD (pH = 7.4): 2.488303
• Log P: 2.488303
• 摩尔折射率: 111.633 cm^3
• 极化性: 43.113197 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -5.97
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6