(2,3-dihydro-1-benzofuran-2-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 756645
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: O1c2c(CC1CN(Cc1ncc(cc1)CC)C)cccc2
• Canonical SMILES: CCc1ccc(nc1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C18H22N2O/c1-3-14-8-9-16(19-11-14)12-20(2)13-17-10-15-6-4-5-7-18(15)21-17/h4-9,11,17H,3,10,12-13H2,1-2H3
• InChIKey: JDDKRAPTEZYBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6284567
• LogD (pH = 7.4): 3.2002084
• Log P: 3.4801373
• 摩尔折射率: 85.0958 cm^3
• 极化性: 33.254837 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: 3.25
• LOG S: -1.73
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5