N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 529333
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H21N3O3S/c1-24-10-8-17-21-13-6-5-12(11-15(13)25-17)19(23)20-9-7-18-22-14-3-2-4-16(14)26-18/h5-6,11H,2-4,7-10H2,1H3,(H,20,23)
• InChIKey: RHDKCDJXYDRMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2868247
• LogD (pH = 7.4): 2.2876136
• Log P: 2.2876236
• Molar Refractivity: 98.5346 cm^3
• Polarizability: 38.502884 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.29
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7