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

• ChemBase ID: 690663
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: c1(C(=O)N(Cc2cc(OC(C)C)c(cc2)OC)C2CCCC2)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1csc(n1)C)C1CCCC1
• InChI: InChI=1S/C21H28N2O3S/c1-14(2)26-20-11-16(9-10-19(20)25-4)12-23(17-7-5-6-8-17)21(24)18-13-27-15(3)22-18/h9-11,13-14,17H,5-8,12H2,1-4H3
• InChIKey: CXTGGZVPIXCHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9761586
• LogD (pH = 7.4): 3.9761615
• Log P: 3.9761615
• Molar Refractivity: 107.3265 cm^3
• Polarizability: 41.353333 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: 3.98
• LOG S: -4.13
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5