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

• ChemBase编号: 579916
• 分子式: C23H22F2N4O2
• 平均质量: 424.4431864
• 单一同位素质量: 424.1710824
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(NCc1ccc(c(c1F)F)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22F2N4O2/c1-14-6-7-16(23(25)22(14)24)13-27-19(30)9-11-21-29-28-20(31-21)10-8-15-12-26-18-5-3-2-4-17(15)18/h2-7,12,26H,8-11,13H2,1H3,(H,27,30)
• InChIKey: GRRLEDHODSAERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.34338
• LogD (pH = 7.4): 3.34338
• Log P: 3.34338
• 摩尔折射率: 113.9732 cm^3
• 极化性: 43.027786 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: 2.04
• LOG S: -6.59
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8