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

• ChemBase编号: 656720
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N(Cc1cc2c(OCC2)cc1)(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C19H24N2O/c1-15(2)12-21(14-18-5-3-4-9-20-18)13-16-6-7-19-17(11-16)8-10-22-19/h3-7,9,11,15H,8,10,12-14H2,1-2H3
• InChIKey: GPYOZLGQRWFKBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.132219
• LogD (pH = 7.4): 2.8990767
• Log P: 3.6294355
• 摩尔折射率: 90.0512 cm^3
• 极化性: 35.176083 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.26
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6