1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 502517
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: N1(C(=O)CN(Cc2nccs2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)Cc1nccs1
• InChI: InChI=1S/C21H28N4O2S/c26-21-15-24(14-20-23-10-11-28-20)12-19(27-16-17-6-4-5-9-22-17)13-25(21)18-7-2-1-3-8-18/h4-6,9-11,18-19H,1-3,7-8,12-16H2
• InChIKey: CSCWDBABRGHLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-6-(2-pyridinylmethoxy)-4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7686656
• LogD (pH = 7.4): 1.9901706
• Log P: 1.9938043
• Molar Refractivity: 108.5287 cm^3
• Polarizability: 42.715973 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -2.45
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6