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

• ChemBase编号: 860750
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: O1c2c(CC(C1)Cc1nc(ccc1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C17H19NO2/c1-12-5-3-7-15(18-12)10-13-9-14-6-4-8-16(19-2)17(14)20-11-13/h3-8,13H,9-11H2,1-2H3
• InChIKey: QBSYHIBKVRCEOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.07834
• LogD (pH = 7.4): 2.8437772
• Log P: 2.8733196
• 摩尔折射率: 78.0734 cm^3
• 极化性: 30.470387 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.57
• LOG S: -2.91
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3