N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 664565
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NC1(c2cc(cc(c2)F)F)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NC1(CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H20F2N2O2/c1-2-18(25-12-13-5-3-4-6-17(13)20(25)27)19(26)24-21(7-8-21)14-9-15(22)11-16(23)10-14/h3-6,9-11,18H,2,7-8,12H2,1H3,(H,24,26)
• InChIKey: YRLHIYNZKVSWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.895266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.407679
• LogD (pH = 7.4): 3.407667
• Log P: 3.407679
• 摩尔折射率: 97.452 cm^3
• 极化性: 36.60513 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5