2-(2-chloro-4-fluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 843209
• 分子式: C19H16ClFN2O
• 平均质量: 342.7945432
• 单一同位素质量: 342.09351904
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H16ClFN2O/c1-23(19(24)10-13-7-8-15(21)11-17(13)20)12-14-4-2-6-18-16(14)5-3-9-22-18/h2-9,11H,10,12H2,1H3
• InChIKey: STYNBILAEVRNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8621929
• LogD (pH = 7.4): 3.8800452
• Log P: 3.880278
• 摩尔折射率: 92.5363 cm^3
• 极化性: 36.621002 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4