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

• ChemBase编号: 493797
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c12c(c(cc(=O)o1)CNCc1c(cc(cc1)OC)OC)cc(c(c2)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)CNCc1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C21H23NO4/c1-13-7-18-16(9-21(23)26-20(18)8-14(13)2)12-22-11-15-5-6-17(24-3)10-19(15)25-4/h5-10,22H,11-12H2,1-4H3
• InChIKey: DTHNUEGCPQPZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2,4-dimethoxyphenyl)methyl]amino}methyl)-6,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-({[(2,4-dimethoxyphenyl)methyl]amino}methyl)-6,7-dimethylchromen-2-one
• 别名: 4-{[(2,4-dimethoxybenzyl)amino]methyl}-6,7-dimethyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4195924
• LogD (pH = 7.4): 3.1028392
• Log P: 3.5636551
• 摩尔折射率: 101.6588 cm^3
• 极化性: 39.059593 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.24
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 6