(2,3-dihydro-1-benzofuran-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 316891
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N(Cc1cc2c(OCC2)cc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccccn1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H24N2O2/c1-2-9-21-18(4-1)14-22(15-19-5-3-10-23-19)13-16-6-7-20-17(12-16)8-11-24-20/h1-2,4,6-7,9,12,19H,3,5,8,10-11,13-15H2
• InChIKey: FKJXMKRXVHEMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2767737
• LogD (pH = 7.4): 2.652732
• Log P: 2.8037214
• 摩尔折射率: 94.5617 cm^3
• 极化性: 36.955746 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.76
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6