N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 334795
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)CCC)nc2c(s1)cccc2
• Canonical SMILES: CCCC(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H22N2O2S/c1-3-6-19(24)22-12-15-11-14-9-13(2)10-16(20(14)25-15)21-23-17-7-4-5-8-18(17)26-21/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,22,24)
• InChIKey: UDGWARXLFVIHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.760537
• LogD (pH = 7.4): 4.760614
• Log P: 4.760615
• Molar Refractivity: 113.336 cm^3
• Polarizability: 41.72482 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: 4.87
• LOG S: -5.94
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3