7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 593641
• Molecular Formular: C27H33NO5
• Molecular Mass: 451.55462
• Monoisotopic Mass: 451.23587316
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(c1ccc(o1)C)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H33NO5/c1-18(23-10-9-19(2)33-23)11-12-28-13-14-32-26-21(17-28)15-20(16-25(26)30-4)22-7-6-8-24(29-3)27(22)31-5/h6-10,15-16,18H,11-14,17H2,1-5H3
• InChIKey: PLNQMGWGGFJGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(5-methyl-2-furyl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2399457
• LogD (pH = 7.4): 4.001561
• Log P: 4.6862345
• Molar Refractivity: 129.7555 cm^3
• Polarizability: 51.343597 Å^3
• Polar Surface Area: 53.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.59
• LOG S: -5.41
• Polar Surface Area: 53.3 Å^2
• Rotatable Bonds: 5