6-fluoro-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 502161
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: C1(C(=O)N2CCN(C(=O)COC)CCC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C18H22FN3O4/c1-26-11-17(24)21-5-2-6-22(8-7-21)18(25)14-10-16(23)20-15-4-3-12(19)9-13(14)15/h3-4,9,14H,2,5-8,10-11H2,1H3,(H,20,23)
• InChIKey: ZRWCHDNWXQDROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5176731
• LogD (pH = 7.4): -0.5176732
• Log P: -0.5176731
• 摩尔折射率: 93.8979 cm^3
• 极化性: 35.06218 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.35
• LOG S: -3.46
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3