N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,1,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 703442
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cc2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C21H21FN4O/c1-13-5-4-6-14-11-18(26(3)20(13)14)21(27)25(2)10-9-19-23-16-8-7-15(22)12-17(16)24-19/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)
• InChIKey: MIYXDMFSIIDHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,1,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N,1,7-trimethylindole-2-carboxamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N,1,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2606614
• LogD (pH = 7.4): 3.4867933
• Log P: 3.4907112
• 摩尔折射率: 103.5976 cm^3
• 极化性: 40.98566 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.22
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4