[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(3-methyl-1-benzofuran-2-yl)methyl]amine

• ChemBase编号: 496731
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(c2c(o1)cccc2)C)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(Cc1oc2c(c1C)cccc2)C)c1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-14-15-8-4-5-10-18(15)23-19(14)12-21(2)17(13-22-3)16-9-6-7-11-20-16/h4-11,17H,12-13H2,1-3H3
• InChIKey: UWBZUEIXDZZILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(3-methyl-1-benzofuran-2-yl)methyl]amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(3-methyl-1-benzofuran-2-yl)methyl]amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[(3-methyl-1-benzofuran-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6174687
• LogD (pH = 7.4): 3.0705202
• Log P: 3.2604418
• 摩尔折射率: 91.0828 cm^3
• 极化性: 36.619328 Å^3
• 极化表面积: 38.5 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: 2.57
• LOG S: -1.35
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6