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

• ChemBase ID: 490482
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064493
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.69940704
• LogD (pH = 7.4): 0.6903282
• Log P: 0.69952416
• Molar Refractivity: 93.2504 cm^3
• Polarizability: 35.40642 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.28
• LOG S: -3.31
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3