N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 725760
• 分子式: C19H14ClFN4O
• 平均质量: 368.7920632
• 单一同位素质量: 368.08401699
• SMILES: n1c(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)ccc2c1c(F)ccc2
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C19H14ClFN4O/c1-25(10-17-22-14-8-6-12(20)9-16(14)23-17)19(26)15-7-5-11-3-2-4-13(21)18(11)24-15/h2-9H,10H2,1H3,(H,22,23)
• InChIKey: PCBHATPCAMPHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-8-fluoro-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.36785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.565456
• LogD (pH = 7.4): 3.6442347
• Log P: 3.6453876
• 摩尔折射率: 96.3504 cm^3
• 极化性: 38.89259 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.7
• LOG S: -5.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3