[2-(1H-imidazol-1-yl)ethyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 698469
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(CCn1cncc1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(CCn1cncc1)C
• InChI: InChI=1S/C19H28N4O/c1-21(11-12-23-10-7-20-16-23)14-17-5-6-19(24-2)18(13-17)15-22-8-3-4-9-22/h5-7,10,13,16H,3-4,8-9,11-12,14-15H2,1-2H3
• InChIKey: ZELRGHFNZNLBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl]({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• 别名: 2-(1H-imidazol-1-yl)-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.957787
• LogD (pH = 7.4): -0.31875542
• Log P: 2.0110924
• 摩尔折射率: 99.0881 cm^3
• 极化性: 38.07442 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.17
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8