2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 442378
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCCN1C(=O)CCC1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H28N4O4/c26-16-7-5-15(6-8-16)25-18-9-4-14(13-17(18)23-21(25)29)20(28)22-10-2-12-24-11-1-3-19(24)27/h4,9,13,15-16,26H,1-3,5-8,10-12H2,(H,22,28)(H,23,29)/t15-,16-
• InChIKey: IFSKSQBPNHEFLY-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730651
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.20977837
• LogD (pH = 7.4): 0.20977674
• Log P: 0.20977868
• Molar Refractivity: 109.8205 cm^3
• Polarizability: 40.962116 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.11
• LOG S: -2.99
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 6