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

• ChemBase编号: 483731
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1[nH]c2c(n1)ccc(c2)F)C)F
• InChI: InChI=1S/C19H16F2N4O2/c1-25(9-17-22-15-5-3-11(21)7-16(15)23-17)19(27)13-8-18(26)24-14-4-2-10(20)6-12(13)14/h2-7,13H,8-9H2,1H3,(H,22,23)(H,24,26)
• InChIKey: GLSZBDYVMJWWQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.068667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5992861
• LogD (pH = 7.4): 1.7467113
• Log P: 1.7490745
• 摩尔折射率: 95.3243 cm^3
• 极化性: 36.3291 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3