2-(2-chloro-4-fluorophenyl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 736285
• 分子式: C19H19ClFNO2
• 平均质量: 347.8110632
• 单一同位素质量: 347.10883475
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H19ClFNO2/c1-24-16-5-2-4-14(10-16)18-6-3-9-22(18)19(23)11-13-7-8-15(21)12-17(13)20/h2,4-5,7-8,10,12,18H,3,6,9,11H2,1H3
• InChIKey: QZYGWDBVINGYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: 1-[(2-chloro-4-fluorophenyl)acetyl]-2-(3-methoxyphenyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0305166
• LogD (pH = 7.4): 4.0305166
• Log P: 4.0305166
• 摩尔折射率: 92.2894 cm^3
• 极化性: 35.510586 Å^3
• 极化表面积: 29.54 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: 3.58
• LOG S: -4.79
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4