3-(2H-1,3-benzodioxol-5-yl)-1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one

• ChemBase ID: 853285
• Molecular Formular: C27H33NO5
• Molecular Mass: 451.55462
• Monoisotopic Mass: 451.23587316
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc2c(c1)OCO2)C1CCCCC1
• InChI: InChI=1S/C27H33NO5/c1-30-27(20-5-3-2-4-6-20)21-9-11-23-22(16-21)17-28(13-14-31-23)26(29)12-8-19-7-10-24-25(15-19)33-18-32-24/h7,9-11,15-16,20,27H,2-6,8,12-14,17-18H2,1H3
• InChIKey: CDYURCLABFVPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}propan-1-one
• Synonyms: 4-[3-(1,3-benzodioxol-5-yl)propanoyl]-7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.76431
• LogD (pH = 7.4): 4.76431
• Log P: 4.76431
• Molar Refractivity: 125.4382 cm^3
• Polarizability: 49.2771 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.44
• LOG S: -4.68
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5