1-benzyl-4-(2,5-dimethoxybenzoyl)-6-methoxy-1,4-diazepan-2-one

• ChemBase ID: 315991
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: N1(C(=O)c2c(ccc(c2)OC)OC)CC(=O)N(CC(C1)OC)Cc1ccccc1
• Canonical SMILES: COC1CN(Cc2ccccc2)C(=O)CN(C1)C(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C22H26N2O5/c1-27-17-9-10-20(29-3)19(11-17)22(26)24-14-18(28-2)13-23(21(25)15-24)12-16-7-5-4-6-8-16/h4-11,18H,12-15H2,1-3H3
• InChIKey: IJLFKBGWJRSYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(2,5-dimethoxybenzoyl)-6-methoxy-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-(2,5-dimethoxybenzoyl)-6-methoxy-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-(2,5-dimethoxybenzoyl)-6-methoxy-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388561
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6400282
• LogD (pH = 7.4): 1.6400282
• Log P: 1.6400282
• Molar Refractivity: 108.9137 cm^3
• Polarizability: 41.871853 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.37
• LOG S: -1.36
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3