N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 766994
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O3S/c1-10(2)17-19-11(3)15(23-17)16(20)18-8-12-9-21-13-6-4-5-7-14(13)22-12/h4-7,10,12H,8-9H2,1-3H3,(H,18,20)
• InChIKey: HGIBPVXLQSMZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7113142
• LogD (pH = 7.4): 2.711371
• Log P: 2.711372
• Molar Refractivity: 87.9758 cm^3
• Polarizability: 33.938194 Å^3
• Polar Surface Area: 60.45 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: 2.66
• LOG S: -3.9
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4