3-(4-methyl-1,3-thiazol-5-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 668480
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H21N3O2S/c1-14-19(27-13-24-14)5-6-20(25)23-12-17-11-16-3-2-4-18(21(16)26-17)15-7-9-22-10-8-15/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,23,25)
• InChIKey: ARLAGRUDTKKSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.515397
• LogD (pH = 7.4): 2.5674412
• Log P: 2.5681567
• Molar Refractivity: 104.9348 cm^3
• Polarizability: 41.702557 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -5.48
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6