5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase ID: 705440
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(sc2c(c1)cc(NC(=O)NCC1(O)CCCCC1)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H25N3O3S/c1-22(2)17(23)16-11-13-10-14(6-7-15(13)26-16)21-18(24)20-12-19(25)8-4-3-5-9-19/h6-7,10-11,25H,3-5,8-9,12H2,1-2H3,(H2,20,21,24)
• InChIKey: JDTVCTVZUNSWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
• Synonyms: 5-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.317119
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4404805
• LogD (pH = 7.4): 2.44048
• Log P: 2.4404807
• Molar Refractivity: 103.6865 cm^3
• Polarizability: 39.990147 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -4.05
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4