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

• ChemBase编号: 418492
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: O1c2c(CC(C1)Cc1cc(c(nc1)N)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cnc(c(c1)C)N
• InChI: InChI=1S/C17H20N2O2/c1-11-6-12(9-19-17(11)18)7-13-8-14-4-3-5-15(20-2)16(14)21-10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H2,18,19)
• InChIKey: BWHYSUWYBWGASB-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]-3-methylpyridin-2-amine
• IUPAC传统名: 5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methylpyridin-2-amine
• 别名: 5-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7474409
• LogD (pH = 7.4): 2.7530446
• Log P: 3.1469865
• 摩尔折射率: 83.9608 cm^3
• 极化性: 31.60563 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