1-benzyl-6-(cyclopropylmethoxy)-4-(thiolan-3-yl)-1,4-diazepan-2-one

• ChemBase ID: 551118
• Molecular Formular: C20H28N2O2S
• Molecular Mass: 360.51352
• Monoisotopic Mass: 360.18714915
• SMILES: N1(C(=O)CN(CC(C1)OCC1CC1)C1CCSC1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCC1CC1)C1CSCC1
• InChI: InChI=1S/C20H28N2O2S/c23-20-13-21(18-8-9-25-15-18)11-19(24-14-17-6-7-17)12-22(20)10-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2
• InChIKey: YJTYWVRKBFOTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-(cyclopropylmethoxy)-4-(thiolan-3-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-6-(cyclopropylmethoxy)-4-(thiolan-3-yl)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-6-(cyclopropylmethoxy)-4-(tetrahydro-3-thienyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4798151
• LogD (pH = 7.4): 2.0315952
• Log P: 2.2916722
• Molar Refractivity: 102.7293 cm^3
• Polarizability: 40.41012 Å^3
• Polar Surface Area: 32.78 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: 3.76
• LOG S: -1.73
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6