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

• ChemBase ID: 737988
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCCC1)c1cccc(c1)OC
• InChI: InChI=1S/C24H29NO4/c1-27-21-10-6-9-18(14-21)19-13-20-16-25(24(26)17-7-4-3-5-8-17)11-12-29-23(20)22(15-19)28-2/h6,9-10,13-15,17H,3-5,7-8,11-12,16H2,1-2H3
• InChIKey: MTYXJLIHZMGPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexanecarbonyl-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclohexanecarbonyl-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(cyclohexylcarbonyl)-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): 4.2577252
• LogD (pH = 7.4): 4.2577257
• Log P: 4.2577257
• Molar Refractivity: 112.6309 cm^3
• Polarizability: 45.152924 Å^3
• Polar Surface Area: 48.0 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: 4.51
• LOG S: -4.38
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2