N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 828945
• Molecular Formular: C22H24N2O3S2
• Molecular Mass: 428.56756
• Monoisotopic Mass: 428.12283464
• SMILES: c1(C(=O)N(Cc2cc(OCCc3cscc3)ccc2)CC2OCCC2)scnc1
• Canonical SMILES: O=C(c1scnc1)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C22H24N2O3S2/c25-22(21-12-23-16-29-21)24(14-20-5-2-8-26-20)13-18-3-1-4-19(11-18)27-9-6-17-7-10-28-15-17/h1,3-4,7,10-12,15-16,20H,2,5-6,8-9,13-14H2
• InChIKey: CCNRKBGDQRMHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.841433
• LogD (pH = 7.4): 3.8414376
• Log P: 3.8414376
• Molar Refractivity: 115.7262 cm^3
• Polarizability: 44.11228 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -4.82
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9