{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 776426
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCC1CCOCC1)C)n1cccn1
• InChI: InChI=1S/C19H27N3O2/c1-21(11-6-16-7-12-24-13-8-16)15-17-14-18(23-2)4-5-19(17)22-10-3-9-20-22/h3-5,9-10,14,16H,6-8,11-13,15H2,1-2H3
• InChIKey: JPDBTVPASNOGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6982013
• LogD (pH = 7.4): 0.72256094
• Log P: 2.6311915
• 摩尔折射率: 97.3971 cm^3
• 极化性: 37.98887 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.66
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7