7-fluoro-2-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 643569
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(C(=O)NC(CN2Cc3c(CC2)cccc3)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CC(NC(=O)c1cc(=O)[nH]c2c1ccc(c2)F)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22FN3O2/c1-14(12-26-9-8-15-4-2-3-5-16(15)13-26)24-22(28)19-11-21(27)25-20-10-17(23)6-7-18(19)20/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: LJPCKFHWQDYHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.979474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38416514
• LogD (pH = 7.4): 2.1478426
• Log P: 2.8472462
• 摩尔折射率: 108.5738 cm^3
• 极化性: 40.210106 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.6
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4