4-(furan-3-carbonyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 441176
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2c(OC)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccoc1)c1ccccc1OC
• InChI: InChI=1S/C22H21NO5/c1-25-19-6-4-3-5-18(19)16-11-17-13-23(22(24)15-7-9-27-14-15)8-10-28-21(17)20(12-16)26-2/h3-7,9,11-12,14H,8,10,13H2,1-2H3
• InChIKey: IMBVBTUSJWMBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-carbonyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(furan-3-carbonyl)-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(3-furoyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1386435
• LogD (pH = 7.4): 3.1386435
• Log P: 3.1386435
• Molar Refractivity: 104.6126 cm^3
• Polarizability: 41.069435 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -3.71
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 2