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

• ChemBase编号: 368232
• 分子式: C23H23ClN4O3
• 平均质量: 438.90672
• 单一同位素质量: 438.1458683
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C23H23ClN4O3/c1-30-19-6-2-15(3-7-19)4-10-22-27-28-23(31-22)11-9-21(29)25-14-18-13-16-12-17(24)5-8-20(16)26-18/h2-3,5-8,12-13,26H,4,9-11,14H2,1H3,(H,25,29)
• InChIKey: RUNUNSCBZDIMSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.297182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9109292
• LogD (pH = 7.4): 2.9109292
• Log P: 2.9109294
• 摩尔折射率: 119.6447 cm^3
• 极化性: 46.310253 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -6.35
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8