N-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 748008
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc3c(OCO3)cc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O5/c26-16-5-3-15(4-6-16)25-18-7-2-14(10-17(18)24-22(25)28)21(27)23-11-13-1-8-19-20(9-13)30-12-29-19/h1-2,7-10,15-16,26H,3-6,11-12H2,(H,23,27)(H,24,28)/t15-,16-
• InChIKey: NLZHSKPCVNFBCT-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730076
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0249836
• LogD (pH = 7.4): 2.0249817
• Log P: 2.0249836
• Molar Refractivity: 110.149 cm^3
• Polarizability: 41.482147 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.15
• LOG S: -4.53
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 4