3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 327897
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(NC(=O)CCN2C(c3c(OC)cccc3)CCC2)nccs1
• Canonical SMILES: COc1ccccc1C1CCCN1CCC(=O)Nc1nccs1
• InChI: InChI=1S/C17H21N3O2S/c1-22-15-7-3-2-5-13(15)14-6-4-10-20(14)11-8-16(21)19-17-18-9-12-23-17/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3,(H,18,19,21)
• InChIKey: USOTUKRXGBKCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.028530933
• LogD (pH = 7.4): 1.7412143
• Log P: 2.7148767
• Molar Refractivity: 92.0181 cm^3
• Polarizability: 35.116455 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.2
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6