3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpyridine

• ChemBase编号: 780425
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1c(ccnc1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cnccc1C
• InChI: InChI=1S/C17H19NO2/c1-12-5-6-18-10-15(12)8-13-7-14-3-4-16(19-2)9-17(14)20-11-13/h3-6,9-10,13H,7-8,11H2,1-2H3
• InChIKey: NHVUPKZZPQVRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpyridine
• IUPAC传统名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylpyridine
• 别名: 3-[(7-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): 2.7592685
• LogD (pH = 7.4): 3.3548896
• Log P: 3.381455
• 摩尔折射率: 78.9469 cm^3
• 极化性: 30.465912 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: 3.54
• LOG S: -2.89
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 3