7-(2,6-dimethoxyphenyl)-9-methoxy-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 410299
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C1)C(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(C)C)c1c(OC)cccc1OC
• InChI: InChI=1S/C21H27NO4/c1-14(2)22-9-10-26-21-16(13-22)11-15(12-19(21)25-5)20-17(23-3)7-6-8-18(20)24-4/h6-8,11-12,14H,9-10,13H2,1-5H3
• InChIKey: MYMJLHHTHGQECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,6-dimethoxyphenyl)-4-isopropyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,6-dimethoxyphenyl)-4-isopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2446841
• LogD (pH = 7.4): 2.9781163
• Log P: 3.533041
• Molar Refractivity: 102.7881 cm^3
• Polarizability: 41.36415 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.66
• LOG S: -3.0
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 1