N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase ID: 860827
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c12=NCCCn1c(CC(=O)NCC1Cc3c(OCC1)cccc3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2S/c23-18(11-16-13-25-19-20-7-3-8-22(16)19)21-12-14-6-9-24-17-5-2-1-4-15(17)10-14/h1-2,4-5,13-14H,3,6-12H2,(H,21,23)
• InChIKey: CSESLWNWPJZMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC Traditional name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• Synonyms: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36362922
• LogD (pH = 7.4): 1.5290059
• Log P: 1.6183904
• Molar Refractivity: 101.8216 cm^3
• Polarizability: 38.677353 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.71
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4