3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 753564
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(NC(=O)CCN2CC(c3c(ccc(c3)OC)OC)CC2)nccs1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)CCC(=O)Nc1nccs1)OC
• InChI: InChI=1S/C18H23N3O3S/c1-23-14-3-4-16(24-2)15(11-14)13-5-8-21(12-13)9-6-17(22)20-18-19-7-10-25-18/h3-4,7,10-11,13H,5-6,8-9,12H2,1-2H3,(H,19,20,22)
• InChIKey: BZECRYIOSBVGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46621725
• LogD (pH = 7.4): 1.3039595
• Log P: 2.2717419
• Molar Refractivity: 98.7651 cm^3
• Polarizability: 37.576797 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.9
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7