1-cyclohexyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 314074
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H33N3O4/c1-2-14-33-24-12-6-9-22(15-24)27(32)29-17-25(34-20-21-8-7-13-28-16-21)18-30(26(31)19-29)23-10-4-3-5-11-23/h2,6-9,12-13,15-16,23,25H,1,3-5,10-11,14,17-20H2
• InChIKey: XOXNVGRSYKADAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[3-(allyloxy)benzoyl]-1-cyclohexyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402088
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0504
• LogD (pH = 7.4): 3.1097221
• Log P: 3.1105475
• Molar Refractivity: 130.4705 cm^3
• Polarizability: 50.354992 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.77
• LOG S: -4.05
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8