N,N-diethyl-2-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase ID: 851468
• Molecular Formular: C28H37N3O7
• Molecular Mass: 527.60928
• Monoisotopic Mass: 527.26315054
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C28H37N3O7/c1-5-30(6-2)27(33)18-36-23-15-29(13-21-11-24(35-4)28-25(12-21)37-19-38-28)17-26(32)31(16-23)14-20-7-9-22(34-3)10-8-20/h7-12,23H,5-6,13-19H2,1-4H3
• InChIKey: HASRPFFTCBIZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC Traditional name: N,N-diethyl-2-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• Synonyms: N,N-diethyl-2-{[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.811436
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.2925599
• LogD (pH = 7.4): 1.7289739
• Log P: 1.7386748
• Molar Refractivity: 141.5489 cm^3
• Polarizability: 55.30278 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.15
• LOG S: -0.21
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 7