(2,3-dihydro-1-benzofuran-5-ylmethyl)[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 378313
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N(C(c1ncccc1)COC)(Cc1cc2c(OCC2)cc1)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C18H22N2O2/c1-20(17(13-21-2)16-5-3-4-9-19-16)12-14-6-7-18-15(11-14)8-10-22-18/h3-7,9,11,17H,8,10,12-13H2,1-2H3
• InChIKey: IKUCWFQWVGCNNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0697978
• LogD (pH = 7.4): 2.4128897
• Log P: 2.5501132
• 摩尔折射率: 87.0958 cm^3
• 极化性: 34.000103 Å^3
• 极化表面积: 34.59 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: 2.13
• LOG S: -0.89
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6