3-(2-amino-1,3-thiazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}propanamide

• ChemBase ID: 440834
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: n1c(scc1CCC(=O)NCC1(c2ccc(cc2)OC)CCCC1)N
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C19H25N3O2S/c1-24-16-7-4-14(5-8-16)19(10-2-3-11-19)13-21-17(23)9-6-15-12-25-18(20)22-15/h4-5,7-8,12H,2-3,6,9-11,13H2,1H3,(H2,20,22)(H,21,23)
• InChIKey: WGBUDEMPMXKTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8230574
• LogD (pH = 7.4): 2.883348
• Log P: 2.8841772
• Molar Refractivity: 99.7441 cm^3
• Polarizability: 38.40402 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.15
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7