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

• ChemBase编号: 654966
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(nc(cc1)C)C
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc(nc1C)C)C
• InChI: InChI=1S/C17H20N2O/c1-10-6-13-8-14(9-18)20-17(13)16(7-10)15-5-4-11(2)19-12(15)3/h4-7,14H,8-9,18H2,1-3H3
• InChIKey: PMHKIGMZWZJHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(2,6-dimethylpyridin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(2,6-dimethylpyridin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(2,6-dimethylpyridin-3-yl)-5-methyl-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): -1.2984573
• LogD (pH = 7.4): 0.4240434
• Log P: 2.323961
• 摩尔折射率: 80.6543 cm^3
• 极化性: 32.653435 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: 2.67
• LOG S: -2.43
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2