N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 772474
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c2oc(c(c2ccc1)C)CC
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H21N3O2S/c1-3-16-12(2)13-6-4-7-14(17(13)24-16)21-19(23)22-10-5-8-15(22)18-20-9-11-25-18/h4,6-7,9,11,15H,3,5,8,10H2,1-2H3,(H,21,23)
• InChIKey: KLGSOHAZIQQLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.425655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7934122
• LogD (pH = 7.4): 3.7935364
• Log P: 3.7935774
• Molar Refractivity: 99.3814 cm^3
• Polarizability: 38.25429 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.95
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3