[5-methyl-7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 315964
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1ncccc1C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ncccc1C
• InChI: InChI=1S/C16H18N2O/c1-10-6-12-8-13(9-17)19-16(12)14(7-10)15-11(2)4-3-5-18-15/h3-7,13H,8-9,17H2,1-2H3
• InChIKey: QUSJDHZSYBSNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-methyl-7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-methyl-7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-methyl-7-(3-methylpyridin-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): -0.023699064
• LogD (pH = 7.4): 1.0800908
• Log P: 2.9604924
• 摩尔折射率: 76.1405 cm^3
• 极化性: 30.890793 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