[2-(1H-imidazol-1-yl)ethyl][(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine

• ChemBase编号: 837334
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN(CCn1cncc1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(CCn1cncc1)C
• InChI: InChI=1S/C17H23N3O/c1-19(8-9-20-7-6-18-13-20)12-16-10-14-4-3-5-15(14)11-17(16)21-2/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3
• InChIKey: GKBSFHRDAQBWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl][(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl][(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine
• 别名: 2-(1H-imidazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.001556985
• LogD (pH = 7.4): 1.9147552
• Log P: 2.671584
• 摩尔折射率: 85.8856 cm^3
• 极化性: 32.706764 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.99
• LOG S: -2.83
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6