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

• ChemBase编号: 862851
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: O1c2c(CC(C1)Cc1nc(c(cc1)C)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(c(n1)C)C
• InChI: InChI=1S/C18H21NO2/c1-12-7-8-16(19-13(12)2)10-14-9-15-5-4-6-17(20-3)18(15)21-11-14/h4-8,14H,9-11H2,1-3H3
• InChIKey: IUWGNVDUKMNKLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.296048
• LogD (pH = 7.4): 3.3203526
• Log P: 3.386741
• 摩尔折射率: 83.1146 cm^3
• 极化性: 32.23591 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: 4.03
• LOG S: -3.41
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 3