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

• ChemBase ID: 394514
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)CCOC)nc2c(s1)cccc2
• Canonical SMILES: COCCC(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H22N2O3S/c1-13-9-14-11-15(12-22-19(24)7-8-25-2)26-20(14)16(10-13)21-23-17-5-3-4-6-18(17)27-21/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: BTKAYFITGJHJRS-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}-3-methoxypropanamide
• IUPAC Traditional name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide
• Synonyms: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.426852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6783237
• LogD (pH = 7.4): 3.6784008
• Log P: 3.6784017
• Molar Refractivity: 115.2609 cm^3
• Polarizability: 42.40355 Å^3
• Polar Surface Area: 60.45 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: 4.11
• LOG S: -5.26
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5