{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}methanamine

• ChemBase编号: 422040
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: O1c2c(CC(C1)Cc1ncc(cc1)CN)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cn1)CN
• InChI: InChI=1S/C17H20N2O2/c1-20-16-4-2-3-14-7-13(11-21-17(14)16)8-15-6-5-12(9-18)10-19-15/h2-6,10,13H,7-9,11,18H2,1H3
• InChIKey: VAMIMVYJKDNQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}methanamine
• IUPAC传统名: {6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}methanamine
• 别名: ({6-[(8-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): -1.0866799
• LogD (pH = 7.4): 0.081064396
• Log P: 1.8677179
• 摩尔折射率: 81.9553 cm^3
• 极化性: 32.068798 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: 1.98
• LOG S: -0.66
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 4