1-cyclohexyl-6-(pyridin-4-ylmethoxy)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one

• ChemBase ID: 515595
• Molecular Formular: C24H29N3O5S
• Molecular Mass: 471.56916
• Monoisotopic Mass: 471.18279204
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccncc1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C24H29N3O5S/c28-21-14-26(24(29)23-22-20(16-33-23)30-10-11-31-22)12-19(32-15-17-6-8-25-9-7-17)13-27(21)18-4-2-1-3-5-18/h6-9,16,18-19H,1-5,10-15H2
• InChIKey: CYZNIRHOSUVHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-(pyridin-4-ylmethoxy)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-6-(pyridin-4-ylmethoxy)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 3.81
• LOG S: -3.24

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.40096
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8585552
• LogD (pH = 7.4): 1.9614518
• Log P: 1.9629828
• Molar Refractivity: 122.6919 cm^3
• Polarizability: 47.444252 Å^3
• Polar Surface Area: 81.2 Å^2