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

• ChemBase编号: 827321
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: O1c2c(CC(Cc3nc(ccc3OC)C)C1)cccc2OC
• Canonical SMILES: COc1ccc(nc1CC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H21NO3/c1-12-7-8-16(20-2)15(19-12)10-13-9-14-5-4-6-17(21-3)18(14)22-11-13/h4-8,13H,9-11H2,1-3H3
• InChIKey: GPLVPKSGPMFROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1537342
• LogD (pH = 7.4): 2.70095
• Log P: 2.7156484
• 摩尔折射率: 84.5366 cm^3
• 极化性: 32.985786 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.73
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4