3-(3-chloro-1,2-oxazol-5-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

• ChemBase编号: 516771
• 分子式: C22H19ClFN3O2
• 平均质量: 411.8565632
• 单一同位素质量: 411.11498276
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCc1cc(no1)Cl)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(CCc1onc(c1)Cl)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H19ClFN3O2/c1-13-18-10-14(12-25-21(28)9-7-17-11-20(23)27-29-17)2-8-19(18)26-22(13)15-3-5-16(24)6-4-15/h2-6,8,10-11,26H,7,9,12H2,1H3,(H,25,28)
• InChIKey: DKCXQKLKEQNZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.445202
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.471742
• LogD (pH = 7.4): 4.471742
• Log P: 4.471742
• 摩尔折射率: 111.9955 cm^3
• 极化性: 43.972237 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.23
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 6