3-[(2-fluorophenyl)formamido]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 507996
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-13-10-16(21-18(11-13)14(2)15(3)26-21)12-25-20(27)8-9-24-22(28)17-6-4-5-7-19(17)23/h4-7,10-11,26H,8-9,12H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: JJJOGSGNMISLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-oxo-3-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.252388
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3716328
• LogD (pH = 7.4): 3.3716323
• Log P: 3.3716328
• 摩尔折射率: 108.6836 cm^3
• 极化性: 41.46507 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 2.63
• LOG S: -4.23
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6