[7-(5,6-dimethylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 780662
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c12c(c3nc(c(cc3)C)C)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(c(n1)C)C
• InChI: InChI=1S/C16H18N2O/c1-10-6-7-15(18-11(10)2)14-5-3-4-12-8-13(9-17)19-16(12)14/h3-7,13H,8-9,17H2,1-2H3
• InChIKey: ZWSPZHHLMOCPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(5,6-dimethylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(5,6-dimethylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(5,6-dimethylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4586089
• LogD (pH = 7.4): 0.6973
• Log P: 2.5784411
• 摩尔折射率: 75.6908 cm^3
• 极化性: 30.890991 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.89
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2