2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 514868
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c2n(ccn2)CCN2CCCC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CCN1CCCC1
• InChI: InChI=1S/C19H25N3O/c1-23-18-14-16-6-4-5-15(16)13-17(18)19-20-7-10-22(19)12-11-21-8-2-3-9-21/h7,10,13-14H,2-6,8-9,11-12H2,1H3
• InChIKey: JQWABOXFGCEEQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22986293
• LogD (pH = 7.4): 1.4226942
• Log P: 3.3776784
• 摩尔折射率: 103.9156 cm^3
• 极化性: 36.34973 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.2
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5