N-cyclopentyl-2-methyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 323202
• Molecular Formular: C22H28N2O3S
• Molecular Mass: 400.53432
• Monoisotopic Mass: 400.18206377
• SMILES: c1(C(=O)N(Cc2cc(OCC3(COC3)C)ccc2)C2CCCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C22H28N2O3S/c1-16-23-20(12-28-16)21(25)24(18-7-3-4-8-18)11-17-6-5-9-19(10-17)27-15-22(2)13-26-14-22/h5-6,9-10,12,18H,3-4,7-8,11,13-15H2,1-2H3
• InChIKey: YVFJEWFJCMSLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-methyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-methyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-cyclopentyl-2-methyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5829122
• LogD (pH = 7.4): 3.582915
• Log P: 3.582915
• Molar Refractivity: 109.8775 cm^3
• Polarizability: 42.483284 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -5.36
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7