N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 486000
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCc1cc(no1)O)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1onc(c1)O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H20FN3O3/c1-13-17-10-14(12-24-20(27)9-7-15-11-21(28)26-29-15)6-8-19(17)25-22(13)16-4-2-3-5-18(16)23/h2-6,8,10-11,25H,7,9,12H2,1H3,(H,24,27)(H,26,28)
• InChIKey: MZTRGPBVIUQLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(3-hydroxyisoxazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8131392
• LogD (pH = 7.4): 2.6026175
• Log P: 3.9384124
• 摩尔折射率: 108.4238 cm^3
• 极化性: 42.63035 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.65
• LOG S: -5.18
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6