1-[4-(7-fluoro-2-methylquinoline-4-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 577884
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H22FN3O3/c1-13-10-16(15-5-4-14(20)11-17(15)21-13)19(25)23-7-3-6-22(8-9-23)18(24)12-26-2/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: JVJSKWQZUXLWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(7-fluoro-2-methylquinoline-4-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(7-fluoro-2-methylquinoline-4-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
• 别名: 7-fluoro-4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• Acid pKa: 19.824692
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6616724
• LogD (pH = 7.4): 0.6628027
• Log P: 0.6628171
• 摩尔折射率: 95.2991 cm^3
• 极化性: 37.12372 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.7
• LOG S: -2.42
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3