N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 466141
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: n1oc(c(c1C)CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCc1c(C)noc1C)F
• InChI: InChI=1S/C18H20FN3O3/c1-10-13(11(2)25-22-10)4-3-7-20-18(24)15-9-17(23)21-16-6-5-12(19)8-14(15)16/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: MSURYJTXTDHIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 84.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.78338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4519244
• LogD (pH = 7.4): 1.4519777
• Log P: 1.4519787
• 摩尔折射率: 92.5129 cm^3
• 极化性: 33.744373 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5