N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)acetamide

• ChemBase编号: 623151
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c(CN(C(=O)C)CCOC)cc2c(n1)cc(cc2)F)N1CCCCCC1
• Canonical SMILES: COCCN(C(=O)C)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C21H28FN3O2/c1-16(26)25(11-12-27-2)15-18-13-17-7-8-19(22)14-20(17)23-21(18)24-9-5-3-4-6-10-24/h7-8,13-14H,3-6,9-12,15H2,1-2H3
• InChIKey: MSGDIULWSNXMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)acetamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.287175
• LogD (pH = 7.4): 3.3908527
• Log P: 3.3923542
• 摩尔折射率: 105.5382 cm^3
• 极化性: 40.98968 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5