2-(2,4-difluorophenoxy)-1-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 661966
• 分子式: C20H21F2NO4
• 平均质量: 377.3818464
• 单一同位素质量: 377.1438646
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1cccc(c1OC)C1CCN(C1)C(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C20H21F2NO4/c1-25-18-5-3-4-15(20(18)26-2)13-8-9-23(11-13)19(24)12-27-17-7-6-14(21)10-16(17)22/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: HUDZCFXCRWQLKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.576017
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.808603
• LogD (pH = 7.4): 2.808603
• Log P: 2.808603
• 摩尔折射率: 95.6882 cm^3
• 极化性: 36.581512 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6