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

• ChemBase编号: 457565
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c12c(c3c(nc(cc3)C)C)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(nc1C)C
• InChI: InChI=1S/C16H18N2O/c1-10-6-7-14(11(2)18-10)15-5-3-4-12-8-13(9-17)19-16(12)15/h3-7,13H,8-9,17H2,1-2H3
• InChIKey: AYTIWFUHDDSVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(2,6-dimethylpyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(2,6-dimethylpyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(2,6-dimethylpyridin-3-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): -1.8126293
• LogD (pH = 7.4): -0.08942283
• Log P: 1.8105396
• 摩尔折射率: 75.6131 cm^3
• 极化性: 30.888245 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: 2.21
• LOG S: -1.94
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2