1-[4-(2,3-dihydro-1H-isoindole-2-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 448135
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H15N3O3/c22-16-11-21(18(24)19-16)15-7-5-12(6-8-15)17(23)20-9-13-3-1-2-4-14(13)10-20/h1-8H,9-11H2,(H,19,22,24)
• InChIKey: CFRZGARXQAQYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-isoindole-2-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(1,3-dihydroisoindole-2-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-[4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2049898
• LogD (pH = 7.4): 1.1959109
• Log P: 1.2051069
• 摩尔折射率: 87.7594 cm^3
• 极化性: 32.920918 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2