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

• ChemBase ID: 658982
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1cccc(c1)OC
• InChI: InChI=1S/C22H21NO5/c1-25-18-6-3-5-15(12-18)16-11-17-14-23(22(24)19-7-4-9-27-19)8-10-28-21(17)20(13-16)26-2/h3-7,9,11-13H,8,10,14H2,1-2H3
• InChIKey: DBXUNKSNHXSXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0586445
• LogD (pH = 7.4): 3.0586445
• Log P: 3.0586445
• Molar Refractivity: 104.4901 cm^3
• Polarizability: 41.07026 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: 3.88
• LOG S: -3.69
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 2