4-({[(2,3-difluoro-4-methoxyphenyl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one

• ChemBase编号: 549463
• 分子式: C20H19F2NO3
• 平均质量: 359.3665664
• 单一同位素质量: 359.13329991
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CNCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: CCc1ccc2c(c1)c(CNCc1ccc(c(c1F)F)OC)cc(=O)o2
• InChI: InChI=1S/C20H19F2NO3/c1-3-12-4-6-16-15(8-12)14(9-18(24)26-16)11-23-10-13-5-7-17(25-2)20(22)19(13)21/h4-9,23H,3,10-11H2,1-2H3
• InChIKey: SAARPUNOSOIPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2,3-difluoro-4-methoxyphenyl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one
• IUPAC传统名: 4-({[(2,3-difluoro-4-methoxyphenyl)methyl]amino}methyl)-6-ethylchromen-2-one
• 别名: 4-{[(2,3-difluoro-4-methoxybenzyl)amino]methyl}-6-ethyl-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): 2.122996
• LogD (pH = 7.4): 3.6730618
• Log P: 3.9378774
• 摩尔折射率: 95.1882 cm^3
• 极化性: 35.969894 Å^3
• 极化表面积: 47.56 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.45
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 6