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

• ChemBase编号: 382686
• 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)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-27(14-13-17-7-3-2-4-8-17)23(28)12-11-21-25-26-22(29-21)15-18-16-24-20-10-6-5-9-19(18)20/h2-10,16,24H,11-15H2,1H3
• InChIKey: MOSRSULXTTUQNZ-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-methyl-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6123233
• LogD (pH = 7.4): 2.6123233
• Log P: 2.6123233
• 摩尔折射率: 113.5499 cm^3
• 极化性: 43.848938 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.74
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8