{[2-(cyclopentyloxy)phenyl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 849898
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(ccn1)CC)CN(Cc1c(OC2CCCC2)cccc1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C19H27N3O/c1-3-22-13-12-20-19(22)15-21(2)14-16-8-4-7-11-18(16)23-17-9-5-6-10-17/h4,7-8,11-13,17H,3,5-6,9-10,14-15H2,1-2H3
• InChIKey: VPSCZLZODCHTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentyloxy)phenyl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[2-(cyclopentyloxy)phenyl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[2-(cyclopentyloxy)phenyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5425167
• LogD (pH = 7.4): 3.3329535
• Log P: 3.3713267
• 摩尔折射率: 94.0168 cm^3
• 极化性: 36.5524 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7