6-(benzyloxy)-1-(2-methylpropyl)-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 712043
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: N1(C(=O)c2sccc2)CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)c1cccs1)C
• InChI: InChI=1S/C21H26N2O3S/c1-16(2)11-22-12-18(26-15-17-7-4-3-5-8-17)13-23(14-20(22)24)21(25)19-9-6-10-27-19/h3-10,16,18H,11-15H2,1-2H3
• InChIKey: CMFICDAPDMAOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-(2-methylpropyl)-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-(2-methylpropyl)-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-isobutyl-4-(2-thienylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.432331
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1125553
• LogD (pH = 7.4): 3.1125553
• Log P: 3.1125553
• Molar Refractivity: 106.6214 cm^3
• Polarizability: 41.0185 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.71
• LOG S: -3.42
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5