N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 557995
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: n1c(c(sc1)CCC(=O)NCC1(c2ccc(cc2)OC)CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C20H26N2O2S/c1-15-18(25-14-22-15)9-10-19(23)21-13-20(11-3-4-12-20)16-5-7-17(24-2)8-6-16/h5-8,14H,3-4,9-13H2,1-2H3,(H,21,23)
• InChIKey: XWWIXCBFDDJEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4184134
• LogD (pH = 7.4): 3.4187427
• Log P: 3.4187467
• Molar Refractivity: 100.5238 cm^3
• Polarizability: 39.022953 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.59
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7