N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 490885
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: n1c(cc(o1)CNC(=O)C1Cc2c(OCC1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-26-18-7-4-6-15(12-18)20-13-19(28-24-20)14-23-22(25)17-9-10-27-21-8-3-2-5-16(21)11-17/h2-8,12-13,17H,9-11,14H2,1H3,(H,23,25)
• InChIKey: UKWIPFCEGWVZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.268502
• LogD (pH = 7.4): 3.268502
• Log P: 3.2685025
• Molar Refractivity: 105.1511 cm^3
• Polarizability: 41.57427 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.96
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5