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

• ChemBase ID: 360216
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1c(OC)cccc1OC
• InChI: InChI=1S/C23H27NO6/c1-26-17-6-4-7-18(27-2)21(17)15-12-16-14-24(23(25)19-8-5-10-29-19)9-11-30-22(16)20(13-15)28-3/h4,6-7,12-13,19H,5,8-11,14H2,1-3H3
• InChIKey: GQUZWDKURRMNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.88644
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4301846
• LogD (pH = 7.4): 2.4301846
• Log P: 2.4301846
• Molar Refractivity: 111.6316 cm^3
• Polarizability: 44.679127 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.35
• LOG S: -2.68
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 2