methyl 4-{6-methoxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}benzoate

• ChemBase ID: 314261
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(Cc2ccc(cc2)OC)C(=O)CN(C1)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H26N2O6/c1-29-19-10-4-16(5-11-19)12-24-13-20(30-2)14-25(15-21(24)26)22(27)17-6-8-18(9-7-17)23(28)31-3/h4-11,20H,12-15H2,1-3H3
• InChIKey: IARAAYGRIBLGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{6-methoxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}benzoate
• IUPAC Traditional name: methyl 4-{6-methoxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}benzoate
• Synonyms: methyl 4-{[6-methoxy-4-(4-methoxybenzyl)-3-oxo-1,4-diazepan-1-yl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388618
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8011764
• LogD (pH = 7.4): 1.8011765
• Log P: 1.8011765
• Molar Refractivity: 114.4758 cm^3
• Polarizability: 43.796158 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.15
• LOG S: -1.91
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 4