7-chloro-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 782275
• Molecular Formular: C21H18Cl2N2O4
• Molecular Mass: 433.28462
• Monoisotopic Mass: 432.06436243
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H18Cl2N2O4/c1-12-17(10-25-4-5-26-18-3-2-14(22)6-13(18)9-25)24-21(29-12)15-7-19-20(8-16(15)23)28-11-27-19/h2-3,6-8H,4-5,9-11H2,1H3
• InChIKey: ZYQCAXXLBPZAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8988516
• LogD (pH = 7.4): 4.377646
• Log P: 4.388937
• Molar Refractivity: 119.5225 cm^3
• Polarizability: 43.03563 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.71
• LOG S: -3.76
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3