7-fluoro-4-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylquinoline

• ChemBase编号: 744099
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H21FN2O2/c1-14-12-17(16-9-8-15(22)13-18(16)23-14)21(25)24-10-4-2-3-6-19(24)20-7-5-11-26-20/h5,7-9,11-13,19H,2-4,6,10H2,1H3
• InChIKey: BXYOWWQLKVIZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 7-fluoro-4-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylquinoline
• 别名: 7-fluoro-4-{[2-(2-furyl)-1-azepanyl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 摩尔折射率: 97.0757 cm^3
• 极化性: 37.966084 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8412871
• LogD (pH = 7.4): 3.8423727
• Log P: 3.8423867

Provided by Chembridge

• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.73