4-methyl-7-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 371943
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(C(c1ncccc1)C)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H20N2O2/c1-13-10-19(22)23-18-11-15(7-8-16(13)18)12-21(3)14(2)17-6-4-5-9-20-17/h4-11,14H,12H2,1-3H3
• InChIKey: WKAUXKDZWDSAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)chromen-2-one
• 别名: 4-methyl-7-{[methyl(1-pyridin-2-ylethyl)amino]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4718915
• LogD (pH = 7.4): 2.965618
• Log P: 3.1811879
• 摩尔折射率: 90.8007 cm^3
• 极化性: 35.12952 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.91
• LOG S: -1.63
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4