5-(morpholine-4-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 457417
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCOCC1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c22-14-4-2-13(3-5-14)21-16-6-1-12(11-15(16)19-18(21)24)17(23)20-7-9-25-10-8-20/h1,6,11,13-14,22H,2-5,7-10H2,(H,19,24)/t13-,14-
• InChIKey: KMFARQNNCQLMLM-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(morpholine-4-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-5-(morpholin-4-ylcarbonyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6824526
• LogD (pH = 7.4): 0.68245083
• Log P: 0.68245274
• Molar Refractivity: 93.7407 cm^3
• Polarizability: 34.92367 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.77
• LOG S: -3.12
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 2