N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase ID: 486963
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: n1c(csc1C)CN(C(=O)c1cc2c(OCC2)cc1)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C15H16N2O2S/c1-10-16-13(9-20-10)8-17(2)15(18)12-3-4-14-11(7-12)5-6-19-14/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: XZWWXNBBLADLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• Synonyms: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.99
• LOG S: -3.23
• Polar Surface Area: 42.43 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.740276
• LogD (pH = 7.4): 1.7412456
• Log P: 1.741258
• Molar Refractivity: 78.4421 cm^3
• Polarizability: 29.54492 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3