N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 536697
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O3S/c20-16(19-6-1-2-12(19)15-17-5-9-23-15)18-11-3-4-13-14(10-11)22-8-7-21-13/h3-5,9-10,12H,1-2,6-8H2,(H,18,20)
• InChIKey: RVIRRMYRYRXTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9119167
• LogD (pH = 7.4): 1.912079
• Log P: 1.9120814
• Molar Refractivity: 86.7828 cm^3
• Polarizability: 32.88081 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.23
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2