methyl 2-{7-chloro-3-[(cycloheptylamino)methyl]-2-oxo-1,2-dihydroquinolin-1-yl}acetate

• ChemBase编号: 731602
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNC1CCCCCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CNC2CCCCCC2)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H25ClN2O3/c1-26-19(24)13-23-18-11-16(21)9-8-14(18)10-15(20(23)25)12-22-17-6-4-2-3-5-7-17/h8-11,17,22H,2-7,12-13H2,1H3
• InChIKey: IXNLPSZRQIIQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-chloro-3-[(cycloheptylamino)methyl]-2-oxo-1,2-dihydroquinolin-1-yl}acetate
• IUPAC传统名: methyl 2-{7-chloro-3-[(cycloheptylamino)methyl]-2-oxoquinolin-1-yl}acetate
• 别名: methyl [7-chloro-3-[(cycloheptylamino)methyl]-2-oxo-1(2H)-quinolinyl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20727225
• LogD (pH = 7.4): 1.3363186
• Log P: 3.3734477
• 摩尔折射率: 102.2327 cm^3
• 极化性: 39.84433 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.36
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5