5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methylpyridin-2-amine

• ChemBase编号: 759588
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: n1c(c(cc(c1)CC1Cc2c(OC1)cc(cc2)OC)C)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cnc(c(c1)C)N
• InChI: InChI=1S/C17H20N2O2/c1-11-5-12(9-19-17(11)18)6-13-7-14-3-4-15(20-2)8-16(14)21-10-13/h3-5,8-9,13H,6-7,10H2,1-2H3,(H2,18,19)
• InChIKey: UWBITAKDKXYSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methylpyridin-2-amine
• IUPAC传统名: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methylpyridin-2-amine
• 别名: 5-[(7-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: 31.603455 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: 3.43
• LOG S: -4.2
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3