2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide

• ChemBase编号: 672280
• 分子式: C18H16F4N2O2
• 平均质量: 368.3254528
• 单一同位素质量: 368.11479064
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1c(C(F)(F)F)oc(c1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C18H16F4N2O2/c1-9-6-11(17(26-9)18(20,21)22)8-23-15(25)7-13-10(2)24-16-12(13)4-3-5-14(16)19/h3-6,24H,7-8H2,1-2H3,(H,23,25)
• InChIKey: DQFYICPACNVHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.121869
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.3308823
• LogD (pH = 7.4): 3.3308816
• Log P: 3.3308823
• 摩尔折射率: 88.664 cm^3
• 极化性: 33.050316 Å^3
• 极化表面积: 58.03 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: 2
• Log P: 3.39
• LOG S: -4.78
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 5