5-(methoxymethyl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}furan-2-carboxamide

• ChemBase ID: 764133
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: c1(oc(cc1)COC)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C25H28N2O5/c1-29-17-19-11-12-23(31-19)25(28)26-13-14-27-15-18-7-3-5-9-21(18)32-24(16-27)20-8-4-6-10-22(20)30-2/h3-12,24H,13-17H2,1-2H3,(H,26,28)
• InChIKey: BXDAZSVRQVZJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.860247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5483629
• LogD (pH = 7.4): 2.8292046
• Log P: 2.944077
• Molar Refractivity: 121.7405 cm^3
• Polarizability: 46.787785 Å^3
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.46
• LOG S: -4.94
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 6