6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 330445
• Molecular Formular: C22H27N3O4S
• Molecular Mass: 429.53248
• Monoisotopic Mass: 429.17222736
• SMILES: N1(C(=O)c2ncsc2)CC(=O)N(CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccc1)C(=O)c1cscn1
• InChI: InChI=1S/C22H27N3O4S/c26-21-13-25(22(27)20-15-30-16-23-20)12-19(29-14-18-4-2-1-3-5-18)11-24(21)10-17-6-8-28-9-7-17/h1-5,15-17,19H,6-14H2
• InChIKey: NERYOBDMDBBHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-(1,3-thiazol-4-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.431076
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4218004
• LogD (pH = 7.4): 1.4218007
• Log P: 1.4218007
• Molar Refractivity: 114.1172 cm^3
• Polarizability: 43.831585 Å^3
• Polar Surface Area: 71.97 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: 2.46
• LOG S: -2.52
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6