4-(cyclohex-3-en-1-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 666915
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: c12c(c(cc(c1)c1c(OC)cccc1)OC)OCCN(C2)CC1CC=CCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC1CCC=CC1)c1ccccc1OC
• InChI: InChI=1S/C24H29NO3/c1-26-22-11-7-6-10-21(22)19-14-20-17-25(16-18-8-4-3-5-9-18)12-13-28-24(20)23(15-19)27-2/h3-4,6-7,10-11,14-15,18H,5,8-9,12-13,16-17H2,1-2H3
• InChIKey: VQVUEBNQTMLSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohex-3-en-1-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(cyclohex-3-en-1-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(3-cyclohexen-1-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6365253
• LogD (pH = 7.4): 3.3385186
• Log P: 4.6696906
• Molar Refractivity: 114.0191 cm^3
• Polarizability: 45.277905 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.47
• LOG S: -4.49
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3