N-(2-fluoro-5-methylphenyl)-2-{[(2-methyl-1H-indol-5-yl)methyl]amino}acetamide

• ChemBase编号: 319003
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: [nH]1c(cc2c1ccc(c2)CNCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CNCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C19H20FN3O/c1-12-3-5-16(20)18(7-12)23-19(24)11-21-10-14-4-6-17-15(9-14)8-13(2)22-17/h3-9,21-22H,10-11H2,1-2H3,(H,23,24)
• InChIKey: KBZJZZJSPFGGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-2-{[(2-methyl-1H-indol-5-yl)methyl]amino}acetamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-2-{[(2-methyl-1H-indol-5-yl)methyl]amino}acetamide
• 别名: N-(2-fluoro-5-methylphenyl)-2-{[(2-methyl-1H-indol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.556572
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.82352835
• LogD (pH = 7.4): 2.5538387
• Log P: 3.3983264
• 摩尔折射率: 95.1617 cm^3
• 极化性: 36.548386 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.36
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5