N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 828934
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H15ClN4O2/c1-24(10-17-21-15-7-6-11(20)8-16(15)22-17)19(26)13-9-18(25)23-14-5-3-2-4-12(13)14/h2-9H,10H2,1H3,(H,21,22)(H,23,25)
• InChIKey: VVJVRXCFQMMHRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.363638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3366463
• LogD (pH = 7.4): 2.415428
• Log P: 2.4165814
• 摩尔折射率: 100.5489 cm^3
• 极化性: 38.652683 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: 2.1
• LOG S: -3.67
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3