2-(3-cyclohexylpropanamido)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 442116
• Molecular Formular: C22H29N5O4S
• Molecular Mass: 459.56176
• Monoisotopic Mass: 459.19402543
• SMILES: c12c(nc(s1)NC(=O)CCC1CCCCC1)CC(C(=O)N(Cc1nonc1C)C)CC2=O
• Canonical SMILES: O=C(Nc1nc2c(s1)C(=O)CC(C2)C(=O)N(Cc1nonc1C)C)CCC1CCCCC1
• InChI: InChI=1S/C22H29N5O4S/c1-13-17(26-31-25-13)12-27(2)21(30)15-10-16-20(18(28)11-15)32-22(23-16)24-19(29)9-8-14-6-4-3-5-7-14/h14-15H,3-12H2,1-2H3,(H,23,24,29)
• InChIKey: SULSOKBFLPHOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclohexylpropanamido)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-(3-cyclohexylpropanamido)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-[(3-cyclohexylpropanoyl)amino]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.673296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0042171
• LogD (pH = 7.4): 2.0040002
• Log P: 2.00422
• Molar Refractivity: 120.518 cm^3
• Polarizability: 45.205338 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.15
• LOG S: -4.83
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 7