2-({4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

• ChemBase ID: 518231
• Molecular Formular: C30H41N3O6
• Molecular Mass: 539.66304
• Monoisotopic Mass: 539.29953605
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C30H41N3O6/c1-5-31(6-2)30(36)22-39-25-19-32(17-16-23-10-8-7-9-11-23)29(35)21-33(20-25)28(34)15-13-24-12-14-26(37-3)27(18-24)38-4/h7-12,14,18,25H,5-6,13,15-17,19-22H2,1-4H3
• InChIKey: IZXXUCCFRVJBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• IUPAC Traditional name: 2-({4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• Synonyms: 2-{[4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.289932
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1854322
• LogD (pH = 7.4): 2.1854322
• Log P: 2.1854322
• Molar Refractivity: 149.5185 cm^3
• Polarizability: 58.0272 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.57
• LOG S: -2.98
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 9