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

• ChemBase编号: 369381
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccncc1
• InChI: InChI=1S/C16H17NO2/c1-18-15-3-2-14-9-13(11-19-16(14)10-15)8-12-4-6-17-7-5-12/h2-7,10,13H,8-9,11H2,1H3
• InChIKey: XGCPCJIJXLRLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• IUPAC传统名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• 别名: 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5386593
• LogD (pH = 7.4): 2.860965
• Log P: 2.8680334
• 摩尔折射率: 73.9057 cm^3
• 极化性: 28.700167 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: 3.08
• LOG S: -2.39
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 3