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

• ChemBase ID: 393125
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cocc1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cocc1
• InChI: InChI=1S/C19H21N3O4/c23-15-4-2-14(3-5-15)22-17-6-1-13(9-16(17)21-19(22)25)18(24)20-10-12-7-8-26-11-12/h1,6-9,11,14-15,23H,2-5,10H2,(H,20,24)(H,21,25)/t14-,15-
• InChIKey: YGDYYZGNDVMHAT-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.727769
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5419956
• LogD (pH = 7.4): 1.5419939
• Log P: 1.5419958
• Molar Refractivity: 96.8955 cm^3
• Polarizability: 35.883507 Å^3
• Polar Surface Area: 94.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -3.54
• Polar Surface Area: 100.26 Å^2
• Rotatable Bonds: 4