6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-2-amine

• ChemBase编号: 784170
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nc(N)ccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cccc(n1)N
• InChI: InChI=1S/C16H18N2O2/c1-19-14-6-5-12-7-11(10-20-15(12)9-14)8-13-3-2-4-16(17)18-13/h2-6,9,11H,7-8,10H2,1H3,(H2,17,18)
• InChIKey: GUQVOTMXJHTTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-2-amine
• IUPAC传统名: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-2-amine
• 别名: 6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92299724
• LogD (pH = 7.4): 2.2516036
• Log P: 2.507481
• 摩尔折射率: 78.4958 cm^3
• 极化性: 29.839514 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: 2.97
• LOG S: -3.71
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3