1-cyclohexyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 437778
• Molecular Formular: C27H35N3O5
• Molecular Mass: 481.5839
• Monoisotopic Mass: 481.25767124
• SMILES: N1(C(=O)CN(C(=O)Cc2c(ccc(c2)OC)OC)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)OC
• InChI: InChI=1S/C27H35N3O5/c1-33-23-10-11-25(34-2)21(13-23)14-26(31)29-16-24(35-19-20-7-6-12-28-15-20)17-30(27(32)18-29)22-8-4-3-5-9-22/h6-7,10-13,15,22,24H,3-5,8-9,14,16-19H2,1-2H3
• InChIKey: UKEBADOFTJDLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[2-(2,5-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[(2,5-dimethoxyphenyl)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41441
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1416442
• LogD (pH = 7.4): 2.2009664
• Log P: 2.2017918
• Molar Refractivity: 131.8224 cm^3
• Polarizability: 51.499973 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.93
• LOG S: -3.09
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 6