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

• ChemBase编号: 350314
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: O1c2c(CC(NCc3ncccc3C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ncccc1C
• InChI: InChI=1S/C17H20N2O2/c1-12-5-4-8-18-15(12)10-19-14-9-13-6-3-7-16(20-2)17(13)21-11-14/h3-8,14,19H,9-11H2,1-2H3
• InChIKey: OJYDRZJMLHPGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(3-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-[(3-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[(3-methyl-2-pyridinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.040718034
• LogD (pH = 7.4): 1.6915098
• Log P: 2.4948494
• 摩尔折射率: 81.6633 cm^3
• 极化性: 32.06978 Å^3
• 极化表面积: 43.38 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: 2.51
• LOG S: -2.71
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 3