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

• ChemBase ID: 578359
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: c12c(c(cc(c2)c2ccc(cc2)OC)OC)OCCN(C1)C1CCCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H29NO3/c1-25-21-10-8-17(9-11-21)18-14-19-16-24(20-6-4-3-5-7-20)12-13-27-23(19)22(15-18)26-2/h8-11,14-15,20H,3-7,12-13,16H2,1-2H3
• InChIKey: NAZNGOXBWMWCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-9-methoxy-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclohexyl-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-cyclohexyl-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): 1.6990646
• LogD (pH = 7.4): 3.407654
• Log P: 4.7166
• Molar Refractivity: 108.1717 cm^3
• Polarizability: 43.66092 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: 5.81
• LOG S: -4.1
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2