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

• ChemBase ID: 315926
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N[C@@H]1CC[C@H](CC1)O)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H25N3O4/c1-2-25-10-9-21-16-8-3-12(11-15(16)20-18(21)24)17(23)19-13-4-6-14(22)7-5-13/h3,8,11,13-14,22H,2,4-7,9-10H2,1H3,(H,19,23)(H,20,24)/t13-,14-
• InChIKey: BAHXBDVCNBCDDW-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738237
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9871093
• LogD (pH = 7.4): 0.98710763
• Log P: 0.98710954
• Molar Refractivity: 95.5616 cm^3
• Polarizability: 35.639526 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.74
• LOG S: -2.75
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 6