N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 823128
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(nc(cs1)CNC(=O)C1Oc2c(OC1)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N3O3S/c21-16(15-10-22-13-5-1-2-6-14(13)23-15)18-9-12-11-24-17(19-12)20-7-3-4-8-20/h1-2,5-6,11,15H,3-4,7-10H2,(H,18,21)
• InChIKey: MVPBCJUFPCBBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.39288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.255502
• LogD (pH = 7.4): 2.2558715
• Log P: 2.2558806
• Molar Refractivity: 90.3059 cm^3
• Polarizability: 34.71881 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.22
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4