3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,6-dimethylpyridine

• ChemBase编号: 565093
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: O1c2c(CC(Cc3c(nc(cc3)C)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(nc1C)C
• InChI: InChI=1S/C18H21NO2/c1-12-7-8-15(13(2)19-12)9-14-10-16-5-4-6-17(20-3)18(16)21-11-14/h4-8,14H,9-11H2,1-3H3
• InChIKey: LILUMHOMQZVZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,6-dimethylpyridine
• IUPAC传统名: 3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,6-dimethylpyridine
• 别名: 3-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,6-dimethylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8690628
• LogD (pH = 7.4): 3.0253222
• Log P: 3.1307738
• 摩尔折射率: 83.0887 cm^3
• 极化性: 32.235703 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.41
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 3