2-(2-chloro-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 754942
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(c2c(nccc2)ccc1)CN(Cc1cc(c(OCC(=O)N)cc1)Cl)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C20H20ClN3O2/c1-24(12-15-4-2-6-18-16(15)5-3-9-23-18)11-14-7-8-19(17(21)10-14)26-13-20(22)25/h2-10H,11-13H2,1H3,(H2,22,25)
• InChIKey: GXNGGAADQHMLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[methyl(5-quinolinylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15138203
• LogD (pH = 7.4): 1.5374407
• Log P: 2.9141846
• 摩尔折射率: 102.3094 cm^3
• 极化性: 41.033695 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: 2.8
• LOG S: -4.29
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7