4-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-6,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 594779
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)c(c2)C)Cc1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H20FN3O2/c1-12-6-16-14(8-21(26)27-19(16)7-13(12)2)10-25(3)11-20-23-17-5-4-15(22)9-18(17)24-20/h4-9H,10-11H2,1-3H3,(H,23,24)
• InChIKey: ABPFTTAJYXHHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-6,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-6,7-dimethylchromen-2-one
• 别名: 4-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}-6,7-dimethyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 11.08028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7725556
• LogD (pH = 7.4): 3.7177937
• Log P: 3.764172
• 摩尔折射率: 102.481 cm^3
• 极化性: 39.832424 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.61
• LOG S: -3.94
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4