1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-2-one

• ChemBase ID: 340317
• Molecular Formular: C23H26N4O3S2
• Molecular Mass: 470.60754
• Monoisotopic Mass: 470.14463271
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C23H26N4O3S2/c1-16(2)10-26-11-18(30-14-17-5-3-7-24-9-17)12-27(13-21(26)28)23(29)19-15-32-22(25-19)20-6-4-8-31-20/h3-9,15-16,18H,10-14H2,1-2H3
• InChIKey: AWECMQSGFSCUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-6-(3-pyridinylmethoxy)-4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.431305
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7684155
• LogD (pH = 7.4): 2.8277376
• Log P: 2.828563
• Molar Refractivity: 134.4025 cm^3
• Polarizability: 48.224277 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.15
• LOG S: -3.93
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6