7-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 699424
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C21H19FN2O4/c1-27-15-4-2-13-6-12(11-28-19(13)8-15)10-23-21(26)17-9-20(25)24-18-7-14(22)3-5-16(17)18/h2-5,7-9,12H,6,10-11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: DOEADMGTFHJPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.970757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2784529
• LogD (pH = 7.4): 2.2784524
• Log P: 2.2784534
• 摩尔折射率: 103.1489 cm^3
• 极化性: 38.322834 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.26
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4