3-(2,5-dioxoimidazolidin-4-yl)-N-(9H-fluoren-9-yl)propanamide

• ChemBase编号: 442992
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1c2ccccc2c2c1cccc2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C19H17N3O3/c23-16(10-9-15-18(24)22-19(25)20-15)21-17-13-7-3-1-5-11(13)12-6-2-4-8-14(12)17/h1-8,15,17H,9-10H2,(H,21,23)(H2,20,22,24,25)
• InChIKey: NLQYBIWLDLWZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(9H-fluoren-9-yl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(9H-fluoren-9-yl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-9H-fluoren-9-ylpropanamide

理论计算性质

JChem

• Acid pKa: 9.638253
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3647882
• LogD (pH = 7.4): 1.362346
• Log P: 1.3648194
• 摩尔折射率: 91.0229 cm^3
• 极化性: 36.318546 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.51
• LOG S: -4.9
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4