2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 399498
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-25(22(26)13-16-8-7-15-5-3-4-6-18(15)16)12-11-21-23-19-10-9-17(27-2)14-20(19)24-21/h3-6,9-10,14,16H,7-8,11-13H2,1-2H3,(H,23,24)
• InChIKey: JUNBNZFBBOVDFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7391207
• LogD (pH = 7.4): 3.185093
• Log P: 3.1959262
• 摩尔折射率: 105.3825 cm^3
• 极化性: 41.90344 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.22
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6