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

• ChemBase编号: 361660
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCc1cc(F)ccc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCc1cccc(c1)F
• InChI: InChI=1S/C22H21FN4O2/c23-17-5-3-4-15(12-17)10-11-24-20(28)8-9-21-26-27-22(29-21)13-16-14-25-19-7-2-1-6-18(16)19/h1-7,12,14,25H,8-11,13H2,(H,24,28)
• InChIKey: FHLHWUGIKSWIKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5313492
• LogD (pH = 7.4): 2.5313492
• Log P: 2.5313492
• 摩尔折射率: 108.8696 cm^3
• 极化性: 41.65187 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -5.93
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8