7-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)-4-methyl-2H-chromen-2-one

• ChemBase编号: 386633
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1ccc(F)cc1)C(CO)CC)C
• Canonical SMILES: CCC(N(Cc1ccc(cc1)F)Cc1ccc2c(c1)oc(=O)cc2C)CO
• InChI: InChI=1S/C22H24FNO3/c1-3-19(14-25)24(12-16-4-7-18(23)8-5-16)13-17-6-9-20-15(2)10-22(26)27-21(20)11-17/h4-11,19,25H,3,12-14H2,1-2H3
• InChIKey: WHQGXKMGRCKYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)-4-methylchromen-2-one
• 别名: 7-({(4-fluorobenzyl)[1-(hydroxymethyl)propyl]amino}methyl)-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 15.111935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2694174
• LogD (pH = 7.4): 3.0215793
• Log P: 4.1403213
• 摩尔折射率: 104.4374 cm^3
• 极化性: 39.971252 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.92
• LOG S: -4.24
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7