N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-oxo-4H-chromene-3-carboxamide

• ChemBase编号: 792472
• 分子式: C19H14FN3O3
• 平均质量: 351.3311632
• 单一同位素质量: 351.10191954
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1coc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H14FN3O3/c1-23(9-17-21-14-7-6-11(20)8-15(14)22-17)19(25)13-10-26-16-5-3-2-4-12(16)18(13)24/h2-8,10H,9H2,1H3,(H,21,22)
• InChIKey: JJGRIINZIXDPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-oxo-4H-chromene-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-oxochromene-3-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-4-oxo-4H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9740165
• LogD (pH = 7.4): 2.121371
• Log P: 2.1237328
• 摩尔折射率: 92.0445 cm^3
• 极化性: 35.916737 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.33
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3