1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-4-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 514717
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CCN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCN(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O5/c1-14(2)22-6-3-7-23(9-8-22)20(24)16-11-26-19(21-16)12-25-15-4-5-17-18(10-15)28-13-27-17/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3
• InChIKey: SFDPTSHKSILMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-4-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-4-isopropyl-1,4-diazepane
• Synonyms: 1-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9530917
• LogD (pH = 7.4): 0.814081
• Log P: 1.542644
• Molar Refractivity: 101.5198 cm^3
• Polarizability: 39.313522 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.67
• LOG S: -2.6
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 5