N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 517235
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H22N2O4S/c1-10(2)18-20-11(3)16(25-18)17(21)19-9-12-7-14-15(8-13(12)22-4)24-6-5-23-14/h7-8,10H,5-6,9H2,1-4H3,(H,19,21)
• InChIKey: SBEZHYWFYFVUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4166284
• LogD (pH = 7.4): 2.4166849
• Log P: 2.4166858
• Molar Refractivity: 95.2924 cm^3
• Polarizability: 36.476017 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -4.13
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5