5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyridine

• ChemBase编号: 817002
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: O1c2c(CC(C1)Cc1cnc(cc1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(nc1)C
• InChI: InChI=1S/C17H19NO2/c1-12-6-7-13(10-18-12)8-14-9-15-4-3-5-16(19-2)17(15)20-11-14/h3-7,10,14H,8-9,11H2,1-2H3
• InChIKey: UVBUFGWLDKZCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyridine
• IUPAC传统名: 5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyridine
• 别名: 5-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3246684
• LogD (pH = 7.4): 2.9764516
• Log P: 2.9994037
• 摩尔折射率: 78.4972 cm^3
• 极化性: 30.469625 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