(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 683159
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(Cc1cc2c(OCCO2)cc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N2O3/c1-2-8-21-17(4-1)14-22(15-18-5-3-9-23-18)13-16-6-7-19-20(12-16)25-11-10-24-19/h1-2,4,6-8,12,18H,3,5,9-11,13-15H2
• InChIKey: KOGNZXAUKXZAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1164747
• LogD (pH = 7.4): 2.3373113
• Log P: 2.4346368
• 摩尔折射率: 95.7463 cm^3
• 极化性: 37.704826 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -1.2
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6