2-(4-chloro-2-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 781465
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(c(OCC(=O)N)ccc(c1)Cl)CN(Cc1c2ncccc2ccc1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1CN(Cc1cccc2c1nccc2)C)Cl
• InChI: InChI=1S/C20H20ClN3O2/c1-24(11-15-5-2-4-14-6-3-9-23-20(14)15)12-16-10-17(21)7-8-18(16)26-13-19(22)25/h2-10H,11-13H2,1H3,(H2,22,25)
• InChIKey: VFUCSSMITJAELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(4-chloro-2-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.798235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57309884
• LogD (pH = 7.4): 2.3180566
• Log P: 2.9141846
• 摩尔折射率: 102.3094 cm^3
• 极化性: 41.00699 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7