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

• ChemBase编号: 557599
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N(C(Cc1ncccc1)C)(Cc1cc2c(OCC2)cc1)C
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H22N2O/c1-14(11-17-5-3-4-9-19-17)20(2)13-15-6-7-18-16(12-15)8-10-21-18/h3-7,9,12,14H,8,10-11,13H2,1-2H3
• InChIKey: DSIGDMXGDKVQSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26068252
• LogD (pH = 7.4): 1.2293135
• Log P: 3.0387201
• 摩尔折射率: 85.4252 cm^3
• 极化性: 33.253624 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: 2.94
• LOG S: -1.46
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5