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

• ChemBase编号: 768241
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: O1c2c(CC(Cc3c(nc(cc3)C)N)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(nc1N)C
• InChI: InChI=1S/C17H20N2O2/c1-11-6-7-14(17(18)19-11)9-12-8-13-4-3-5-15(20-2)16(13)21-10-12/h3-7,12H,8-10H2,1-2H3,(H2,18,19)
• InChIKey: NEZHDUJLPMBVNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9369316
• LogD (pH = 7.4): 2.1506388
• Log P: 2.7649353
• 摩尔折射率: 83.5111 cm^3
• 极化性: 31.606304 Å^3
• 极化表面积: 57.37 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: 1
• Log P: 3.46
• LOG S: -4.23
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3