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

• ChemBase编号: 720985
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ncc(cc1)CN
• Canonical SMILES: NCc1ccc(nc1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C17H20N2O2/c1-20-16-5-3-14-6-13(11-21-17(14)8-16)7-15-4-2-12(9-18)10-19-15/h2-5,8,10,13H,6-7,9,11,18H2,1H3
• InChIKey: NBHKBHBIAGKSHL-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-3-yl}methanamine
• IUPAC传统名: {6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}methanamine
• 别名: ({6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.08668
• LogD (pH = 7.4): 0.08106438
• Log P: 1.8677179
• 摩尔折射率: 81.9553 cm^3
• 极化性: 32.066605 Å^3
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -0.63
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 4