(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 731654
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nccc1)c1cc(CN(Cc2occc2)CCN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)CCN(Cc1ccco1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-4-19(16-20(5-1)25-8-3-7-22-25)17-24(18-21-6-2-13-27-21)10-9-23-11-14-26-15-12-23/h1-8,13,16H,9-12,14-15,17-18H2
• InChIKey: QEECOUXVFPNVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]{[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]{[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: (2-furylmethyl)(2-morpholin-4-ylethyl)[3-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14091237
• LogD (pH = 7.4): 1.6341082
• Log P: 2.585325
• 摩尔折射率: 107.0595 cm^3
• 极化性: 41.612312 Å^3
• 极化表面积: 46.67 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.67
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 8