2-(2-chloro-4-fluorophenoxy)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 540185
• 分子式: C20H18ClFN2O2
• 平均质量: 372.8205232
• 单一同位素质量: 372.10408373
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)C(Oc1c(cc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OC(C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C20H18ClFN2O2/c1-13(26-19-9-8-15(22)11-17(19)21)20(25)24(2)12-14-5-3-7-18-16(14)6-4-10-23-18/h3-11,13H,12H2,1-2H3
• InChIKey: DRQLYMFZXAUJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.277262
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.113521
• LogD (pH = 7.4): 4.131373
• Log P: 4.131606
• 摩尔折射率: 98.2704 cm^3
• 极化性: 39.164997 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5