N-ethyl-N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}oxan-4-amine

• ChemBase编号: 679216
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(C1CCOCC1)CC)OC
• Canonical SMILES: CCN(C1CCOCC1)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C20H32N2O2/c1-3-22(19-8-12-24-13-9-19)15-17-6-7-20(23-2)18(14-17)16-21-10-4-5-11-21/h6-7,14,19H,3-5,8-13,15-16H2,1-2H3
• InChIKey: QOPPTWMBNOIDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}oxan-4-amine
• IUPAC传统名: N-ethyl-N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}oxan-4-amine
• 别名: N-ethyl-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8936305
• LogD (pH = 7.4): -1.0071961
• Log P: 2.4221597
• 摩尔折射率: 100.3717 cm^3
• 极化性: 39.078785 Å^3
• 极化表面积: 24.94 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: 2.56
• LOG S: -2.8
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7