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

• ChemBase ID: 320356
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: n1c(c(sc1)CCC(=O)NCc1cc2c(OC(C2)C)cc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C17H20N2O2S/c1-11-7-14-8-13(3-4-15(14)21-11)9-18-17(20)6-5-16-12(2)19-10-22-16/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,18,20)
• InChIKey: SHHAIYLFVBKREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4178307
• LogD (pH = 7.4): 2.4181597
• Log P: 2.418164
• Molar Refractivity: 87.2277 cm^3
• Polarizability: 33.427048 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.57
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5