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

• ChemBase编号: 409551
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCc1ccc(cc1)C
• InChI: InChI=1S/C23H24N4O2/c1-16-6-8-17(9-7-16)12-13-24-21(28)10-11-22-26-27-23(29-22)14-18-15-25-20-5-3-2-4-19(18)20/h2-9,15,25H,10-14H2,1H3,(H,24,28)
• InChIKey: LXDKELQWWRMKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.9020686
• Log P: 2.9020686
• 摩尔折射率: 113.6944 cm^3
• 极化性: 43.77039 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.229809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9020686

Provided by Chembridge

• Log P: 1.51
• LOG S: -6.13
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2