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

• ChemBase ID: 789597
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1nnc(o1)C)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C19H23N5O4/c1-11-21-22-17(28-11)10-23(2)18(26)12-3-8-16-15(9-12)20-19(27)24(16)13-4-6-14(25)7-5-13/h3,8-9,13-14,25H,4-7,10H2,1-2H3,(H,20,27)/t13-,14-
• InChIKey: SQNOYHCWWFNYEZ-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19690292
• LogD (pH = 7.4): -0.1969047
• Log P: -0.1969028
• Molar Refractivity: 103.9721 cm^3
• Polarizability: 37.7939 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.53
• LOG S: -3.06
• Polar Surface Area: 117.25 Å^2
• Rotatable Bonds: 4