3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 738398
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: C(C(NC(=O)CCC1(NC(=O)CC1)Cc1occc1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C19H20F3N3O3/c20-19(21,22)17(13-3-1-9-23-12-13)24-15(26)5-7-18(8-6-16(27)25-18)11-14-4-2-10-28-14/h1-4,9-10,12,17H,5-8,11H2,(H,24,26)(H,25,27)
• InChIKey: MEZKPWJRUIGXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.0919695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1294863
• LogD (pH = 7.4): 1.1820693
• Log P: 1.1906607
• 摩尔折射率: 93.5205 cm^3
• 极化性: 35.374817 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.68
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7