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

• ChemBase ID: 325491
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)[C@@H](NC(=O)C)C)nc2c(s1)cccc2
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C22H23N3O3S/c1-12-8-15-10-16(11-23-21(27)13(2)24-14(3)26)28-20(15)17(9-12)22-25-18-6-4-5-7-19(18)29-22/h4-9,13,16H,10-11H2,1-3H3,(H,23,27)(H,24,26)/t13-,16?/m0/s1
• InChIKey: SJACOQFZXIGDRI-KNVGNIICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidopropanamide
• IUPAC Traditional name: (2S)-N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidopropanamide
• Synonyms: N~2~-acetyl-N~1~-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0789137
• LogD (pH = 7.4): 3.0789874
• Log P: 3.0789914
• Molar Refractivity: 121.4055 cm^3
• Polarizability: 44.759342 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.55
• LOG S: -4.79
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5