2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 607280
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)Cc1c([nH]c2c1cccc2F)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21FN4O/c1-13-15(14-6-5-7-16(22)21(14)24-13)12-20(27)23-11-10-19-25-17-8-3-4-9-18(17)26(19)2/h3-9,24H,10-12H2,1-2H3,(H,23,27)
• InChIKey: GAPJBHAIFWLVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.496063
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8381073
• LogD (pH = 7.4): 3.0105782
• Log P: 3.0133393
• 摩尔折射率: 102.9833 cm^3
• 极化性: 41.20153 Å^3
• 极化表面积: 62.71 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: 3.05
• LOG S: -5.57
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5