4-methyl-7-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 678008
• 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(Cc1c(cncc1)C)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H20N2O2/c1-13-8-19(22)23-18-9-15(4-5-17(13)18)11-21(3)12-16-6-7-20-10-14(16)2/h4-10H,11-12H2,1-3H3
• InChIKey: BVQIITBLGQTTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)chromen-2-one
• 别名: 4-methyl-7-({methyl[(3-methylpyridin-4-yl)methyl]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): 0.5850076
• LogD (pH = 7.4): 2.3508437
• Log P: 3.044373
• 摩尔折射率: 91.8702 cm^3
• 极化性: 35.050858 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: 3.02
• LOG S: -1.72
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4