6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-2-one

• ChemBase ID: 500084
• Molecular Formular: C31H36N2O7
• Molecular Mass: 548.62674
• Monoisotopic Mass: 548.2522515
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C31H36N2O7/c1-36-25-12-8-11-23(15-25)21-40-26-18-32(14-13-22-9-6-5-7-10-22)29(34)20-33(19-26)31(35)24-16-27(37-2)30(39-4)28(17-24)38-3/h5-12,15-17,26H,13-14,18-21H2,1-4H3
• InChIKey: LULAWDWJHNKUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.432667
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.33782
• LogD (pH = 7.4): 3.33782
• Log P: 3.33782
• Molar Refractivity: 151.2077 cm^3
• Polarizability: 58.338158 Å^3
• Polar Surface Area: 86.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.85
• LOG S: -4.75
• Polar Surface Area: 86.77 Å^2
• Rotatable Bonds: 7