4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

• ChemBase编号: 490482
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H17N3O4/c23-15-9-12-3-1-2-4-14(12)17(15)21-18(25)11-5-7-13(8-6-11)22-10-16(24)20-19(22)26/h1-8,15,17,23H,9-10H2,(H,21,25)(H,20,24,26)/t15-,17+/m0/s1
• InChIKey: CQNCBVQCPNICNG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.69940704
• LogD (pH = 7.4): 0.6903282
• Log P: 0.69952416
• 摩尔折射率: 93.2504 cm^3
• 极化性: 35.40642 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.28
• LOG S: -3.31
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3