(1H-1,3-benzodiazol-2-ylmethyl)[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine

• ChemBase编号: 354736
• 分子式: C20H21FN4
• 平均质量: 336.4059432
• 单一同位素质量: 336.17502491
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNCc1nc2c([nH]1)cccc2)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNCc1nc2c([nH]1)cccc2)F
• InChI: InChI=1S/C20H21FN4/c1-3-16-12(2)15-9-14(21)8-13(20(15)25-16)10-22-11-19-23-17-6-4-5-7-18(17)24-19/h4-9,22,25H,3,10-11H2,1-2H3,(H,23,24)
• InChIKey: KFAUMPICEPTKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine
• 别名: (1H-benzimidazol-2-ylmethyl)[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.485332
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.0766335
• LogD (pH = 7.4): 3.7156243
• Log P: 4.0924616
• 摩尔折射率: 98.1739 cm^3
• 极化性: 39.713894 Å^3
• 极化表面积: 56.5 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: 3.87
• LOG S: -4.89
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 4