3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methyl-4H-chromen-4-one

• ChemBase编号: 835698
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1coc2c(c1=O)cc(cc2)C)Cc1ccccc1F
• InChI: InChI=1S/C21H22FNO3/c1-15-7-8-20-18(11-15)21(24)17(14-26-20)13-23(9-10-25-2)12-16-5-3-4-6-19(16)22/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: JVEPVIOBNYEDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-6-methylchromen-4-one
• 别名: 3-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1896005
• LogD (pH = 7.4): 3.8087456
• Log P: 3.8266273
• 摩尔折射率: 100.0604 cm^3
• 极化性: 38.043156 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.93
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7