6,7-dimethyl-4-({[2-(pyridin-2-yl)ethyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 459414
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c12c(c(cc(=O)o1)CNCCc1ncccc1)cc(c(c2)C)C
• Canonical SMILES: O=c1cc(CNCCc2ccccn2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C19H20N2O2/c1-13-9-17-15(11-19(22)23-18(17)10-14(13)2)12-20-8-6-16-5-3-4-7-21-16/h3-5,7,9-11,20H,6,8,12H2,1-2H3
• InChIKey: MTJQVIAUIHPTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-({[2-(pyridin-2-yl)ethyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-({[2-(pyridin-2-yl)ethyl]amino}methyl)chromen-2-one
• 别名: 6,7-dimethyl-4-{[(2-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: 1
• LogD (pH = 5.5): 0.012621056
• LogD (pH = 7.4): 1.5954258
• Log P: 2.9798098
• 摩尔折射率: 90.7527 cm^3
• 极化性: 34.90067 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -1.13
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5