N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 484672
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: C1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)F)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C21H21FN4O3/c1-26(8-7-19-23-17-5-3-12(22)9-18(17)24-19)21(28)15-11-20(27)25-16-6-4-13(29-2)10-14(15)16/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: JDIIIXRZUTURCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.880236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4556626
• LogD (pH = 7.4): 1.6817961
• Log P: 1.685714
• 摩尔折射率: 106.2705 cm^3
• 极化性: 40.988995 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.59
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5