9-methoxy-7-(4-methoxyphenyl)-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 380257
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c12c(c(cc(c2)c2ccc(cc2)OC)OC)OCCN(C1)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(OC)c2c(c1)CN(CCO2)C(C)C
• InChI: InChI=1S/C20H25NO3/c1-14(2)21-9-10-24-20-17(13-21)11-16(12-19(20)23-4)15-5-7-18(22-3)8-6-15/h5-8,11-12,14H,9-10,13H2,1-4H3
• InChIKey: KCGFNZCDRLGNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(4-methoxyphenyl)-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-isopropyl-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-isopropyl-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2473049
• LogD (pH = 7.4): 3.0085483
• Log P: 3.6907122
• Molar Refractivity: 96.3249 cm^3
• Polarizability: 38.861248 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -2.9
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1