1-cyclohexyl-4-[4-(1H-imidazol-1-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 438782
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C27H31N5O3/c33-26-18-31(27(34)21-9-11-23(12-10-21)30-15-14-28-20-30)16-25(35-19-22-6-4-5-13-29-22)17-32(26)24-7-2-1-3-8-24/h4-6,9-15,20,24-25H,1-3,7-8,16-19H2
• InChIKey: XDRJLCCHVDHEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[4-(1H-imidazol-1-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[4-(imidazol-1-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[4-(1H-imidazol-1-yl)benzoyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402088
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8981284
• LogD (pH = 7.4): 2.348953
• Log P: 2.3816054
• Molar Refractivity: 142.2708 cm^3
• Polarizability: 51.48083 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.73
• LOG S: -4.55
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6