N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 863250
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: C1(C(=O)N(Cc2cc3c(non3)cc2)C)c2c(NC(=O)C1)cc(cc2)F
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C18H15FN4O3/c1-23(9-10-2-5-14-16(6-10)22-26-21-14)18(25)13-8-17(24)20-15-7-11(19)3-4-12(13)15/h2-7,13H,8-9H2,1H3,(H,20,24)
• InChIKey: DPLVTCMCQANBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5969706
• LogD (pH = 7.4): 1.5969701
• Log P: 1.5969707
• 摩尔折射率: 92.9472 cm^3
• 极化性: 34.993874 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3