2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 655196
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2n(ccn2)CCc2nc[nH]c2)cc2c(cc1OCC)CCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C19H22N4O/c1-2-24-18-11-15-5-3-4-14(15)10-17(18)19-21-7-9-23(19)8-6-16-12-20-13-22-16/h7,9-13H,2-6,8H2,1H3,(H,20,22)
• InChIKey: NLGDMDJMZRVSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-[2-(1H-imidazol-4-yl)ethyl]imidazole
• 别名: 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.434547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9393481
• LogD (pH = 7.4): 3.1522896
• Log P: 3.234532
• 摩尔折射率: 104.8487 cm^3
• 极化性: 36.344807 Å^3
• 极化表面积: 55.73 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: 2.7
• LOG S: -3.86
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6