6-(benzyloxy)-4-(oxolane-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 575595
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N1(C(=O)C2COCC2)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCc1ccccc1)C(=O)C1COCC1
• InChI: InChI=1S/C23H27N3O4/c27-22-15-26(23(28)20-8-10-29-17-20)14-21(30-16-18-5-2-1-3-6-18)13-25(22)12-19-7-4-9-24-11-19/h1-7,9,11,20-21H,8,10,12-17H2
• InChIKey: PXKGLAJADNSVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-(oxolane-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-(oxolane-3-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-(3-pyridinylmethyl)-4-(tetrahydro-3-furanylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -1.3
• Polar Surface Area: 71.97 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.40036
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6680693
• LogD (pH = 7.4): 0.739332
• Log P: 0.74034166
• Molar Refractivity: 111.7682 cm^3
• Polarizability: 43.47244 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6