propan-2-yl N-{[1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxyazepan-4-yl]methyl}carbamate

• ChemBase ID: 712573
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: C(=O)(N1CCC(CNC(=O)OC(C)C)(O)CCC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: CC(OC(=O)NCC1(O)CCCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C19H26N4O4/c1-13(2)27-18(25)20-11-19(26)6-3-8-23(9-7-19)17(24)14-4-5-15-16(10-14)22-12-21-15/h4-5,10,12-13,26H,3,6-9,11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: UYUJXSCCWJRWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-{[1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxyazepan-4-yl]methyl}carbamate
• IUPAC Traditional name: isopropyl N-{[1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxyazepan-4-yl]methyl}carbamate
• Synonyms: isopropyl {[1-(1H-benzimidazol-5-ylcarbonyl)-4-hydroxy-4-azepanyl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.746865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6362247
• LogD (pH = 7.4): 0.7298296
• Log P: 0.7312243
• Molar Refractivity: 100.2834 cm^3
• Polarizability: 39.545235 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.09
• LOG S: -3.32
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 5