N-[1-(2,5-difluorophenyl)cyclopropyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 467146
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2(c3c(ccc(c3)F)F)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C19H15F2N3O3/c20-12-3-6-15(21)14(9-12)19(7-8-19)23-17(26)11-1-4-13(5-2-11)24-10-16(25)22-18(24)27/h1-6,9H,7-8,10H2,(H,23,26)(H,22,25,27)
• InChIKey: NZJKTQGOMOTMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9048235
• LogD (pH = 7.4): 1.8957444
• Log P: 1.9049406
• 摩尔折射率: 91.8417 cm^3
• 极化性: 34.241234 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.1
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4