1-(2-ethoxyethyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 596762
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC1(CO)CCCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC1(CO)CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-2-26-10-9-22-16-6-5-14(11-15(16)21-18(22)25)17(24)20-12-19(13-23)7-3-4-8-19/h5-6,11,23H,2-4,7-10,12-13H2,1H3,(H,20,24)(H,21,25)
• InChIKey: DBBLGCXSTQEIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736049
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3415016
• LogD (pH = 7.4): 1.3414999
• Log P: 1.3415018
• Molar Refractivity: 100.1947 cm^3
• Polarizability: 37.472565 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -3.3
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 8