2-(3-methylpentanamido)-7-oxo-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 701369
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c12c(nc(s1)NC(=O)CC(CC)C)CC(C(=O)NCC=C)CC2=O
• Canonical SMILES: C=CCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)CC(CC)C
• InChI: InChI=1S/C17H23N3O3S/c1-4-6-18-16(23)11-8-12-15(13(21)9-11)24-17(19-12)20-14(22)7-10(3)5-2/h4,10-11H,1,5-9H2,2-3H3,(H,18,23)(H,19,20,22)
• InChIKey: ZPWQSAMLONNIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpentanamido)-7-oxo-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-(3-methylpentanamido)-7-oxo-N-(prop-2-en-1-yl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: N-allyl-2-[(3-methylpentanoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6709385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1156504
• LogD (pH = 7.4): 2.115432
• Log P: 2.1156533
• Molar Refractivity: 93.7307 cm^3
• Polarizability: 35.458855 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.7
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6