[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 706309
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: O1c2c(CC1(C)C)cc(CN(Cc1ccncc1)CCOC)cc2
• Canonical SMILES: COCCN(Cc1ccncc1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-20(2)13-18-12-17(4-5-19(18)24-20)15-22(10-11-23-3)14-16-6-8-21-9-7-16/h4-9,12H,10-11,13-15H2,1-3H3
• InChIKey: RHTCBRCNAPQNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-methoxy-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58789927
• LogD (pH = 7.4): 2.3377864
• Log P: 2.9538367
• 摩尔折射率: 96.9297 cm^3
• 极化性: 37.687504 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.42
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7