2,3-dimethyl-N-[5-(4-methyl-1,4-diazepane-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

• ChemBase ID: 422491
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: c12c(nc(NC(=O)c3c(c(ccc3)C)C)s1)CC(C(=O)N1CCN(CCC1)C)CC2=O
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C23H28N4O3S/c1-14-6-4-7-17(15(14)2)21(29)25-23-24-18-12-16(13-19(28)20(18)31-23)22(30)27-9-5-8-26(3)10-11-27/h4,6-7,16H,5,8-13H2,1-3H3,(H,24,25,29)
• InChIKey: SVCMWQNBVZTMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[5-(4-methyl-1,4-diazepane-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• IUPAC Traditional name: 2,3-dimethyl-N-[5-(4-methyl-1,4-diazepane-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]benzamide
• Synonyms: 2,3-dimethyl-N-{5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.168316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7722625
• LogD (pH = 7.4): 2.2883005
• Log P: 2.5194838
• Molar Refractivity: 122.7556 cm^3
• Polarizability: 45.88761 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -3.38
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3