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

• ChemBase编号: 860042
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: O1c2c(CC(Cc3c(ccnc3)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cnccc1C
• InChI: InChI=1S/C17H19NO2/c1-12-6-7-18-10-15(12)9-13-8-14-4-3-5-16(19-2)17(14)20-11-13/h3-7,10,13H,8-9,11H2,1-2H3
• InChIKey: SMVXYWOUXMKEEM-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]-4-methylpyridine
• IUPAC传统名: 3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpyridine
• 别名: 3-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7592688
• LogD (pH = 7.4): 3.3548896
• Log P: 3.381455
• 摩尔折射率: 78.9469 cm^3
• 极化性: 30.468107 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: 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