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

• ChemBase ID: 413565
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C16H18N2O3S/c1-2-5-15-18-11(10-22-15)8-17-16(19)14-9-20-12-6-3-4-7-13(12)21-14/h3-4,6-7,10,14H,2,5,8-9H2,1H3,(H,17,19)
• InChIKey: BSJUHTHYWKQISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3252213
• LogD (pH = 7.4): 2.325945
• Log P: 2.3259585
• Molar Refractivity: 82.5316 cm^3
• Polarizability: 32.375023 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.24
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5