2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]acetamide

• ChemBase编号: 584012
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c2c([nH]c1CCCNC(=O)CC1c3c(CC1)cccc3)ccc(c2)F
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H22FN3O/c22-16-9-10-18-19(13-16)25-20(24-18)6-3-11-23-21(26)12-15-8-7-14-4-1-2-5-17(14)15/h1-2,4-5,9-10,13,15H,3,6-8,11-12H2,(H,23,26)(H,24,25)
• InChIKey: KVBKLPZQVNDLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.910766
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3201845
• LogD (pH = 7.4): 3.5571167
• Log P: 3.5612845
• 摩尔折射率: 98.994 cm^3
• 极化性: 39.019836 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.91
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6