6-(benzyloxy)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 524701
• Molecular Formular: C25H29N5O4S
• Molecular Mass: 495.59386
• Monoisotopic Mass: 495.19402543
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CC(OCc2ccccc2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C25H29N5O4S/c31-22-8-4-9-27(22)10-5-11-28-14-20(34-18-19-6-2-1-3-7-19)15-30(17-23(28)32)24(33)21-16-29-12-13-35-25(29)26-21/h1-3,6-7,12-13,16,20H,4-5,8-11,14-15,17-18H2
• InChIKey: AXNCFFAWXXGOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.433395
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6936961
• LogD (pH = 7.4): 0.6937272
• Log P: 0.6937276
• Molar Refractivity: 143.1207 cm^3
• Polarizability: 50.07321 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.65
• LOG S: -2.79
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8