N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 644940
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c12C(C(=O)NCc3cc4c(OCCCO4)cc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1ccc2c(c1)OCCCO2)F
• InChI: InChI=1S/C20H19FN2O4/c21-13-3-4-16-14(9-13)15(10-19(24)23-16)20(25)22-11-12-2-5-17-18(8-12)27-7-1-6-26-17/h2-5,8-9,15H,1,6-7,10-11H2,(H,22,25)(H,23,24)
• InChIKey: RVCXAYAZOOQVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.769331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5963641
• LogD (pH = 7.4): 1.596364
• Log P: 1.5963641
• 摩尔折射率: 97.7965 cm^3
• 极化性: 36.672466 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3