(2,3-dihydro-1-benzofuran-5-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 692907
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N(C(Cc1nccc(c1)C)C)(Cc1cc2c(OCC2)cc1)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H24N2O/c1-14-6-8-20-18(10-14)11-15(2)21(3)13-16-4-5-19-17(12-16)7-9-22-19/h4-6,8,10,12,15H,7,9,11,13H2,1-3H3
• InChIKey: IDOQHOFAEXJVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21655785
• LogD (pH = 7.4): 1.7261928
• Log P: 3.5521417
• 摩尔折射率: 90.4664 cm^3
• 极化性: 35.01871 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -1.99
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5