4-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-6,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 686243
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)cc2C)Cc1cccnc1Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-12-7-13(2)18-16(8-12)15(9-17(23)24-18)11-22(3)10-14-5-4-6-21-19(14)20/h4-9H,10-11H2,1-3H3
• InChIKey: XZVVNZNPIAASTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-6,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-6,8-dimethylchromen-2-one
• 别名: 4-{[[(2-chloropyridin-3-yl)methyl](methyl)amino]methyl}-6,8-dimethyl-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): 3.029688
• LogD (pH = 7.4): 3.8374188
• Log P: 3.868595
• 摩尔折射率: 97.7363 cm^3
• 极化性: 36.90015 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: 3.31
• LOG S: -3.52
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4