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

• ChemBase ID: 748505
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ccc(cc1)OC)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H25N3O4/c1-29-18-9-2-14(3-10-18)13-23-21(27)15-4-11-20-19(12-15)24-22(28)25(20)16-5-7-17(26)8-6-16/h2-4,9-12,16-17,26H,5-8,13H2,1H3,(H,23,27)(H,24,28)/t16-,17-
• InChIKey: UOCSXTNYWWGDGY-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730475
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2440789
• LogD (pH = 7.4): 2.244077
• Log P: 2.2440789
• Molar Refractivity: 110.8453 cm^3
• Polarizability: 41.49995 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.2
• LOG S: -4.44
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 5