methyl 3-[(3-cyclohexylpropanamido)methyl]-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate

• ChemBase ID: 352350
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: n1c(CC(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)CCC2CCCCC2)csc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCC2CCCCC2)cc(c1)NC(=O)Cc1ncsc1
• InChI: InChI=1S/C23H29N3O4S/c1-30-23(29)18-9-17(13-24-21(27)8-7-16-5-3-2-4-6-16)10-19(11-18)26-22(28)12-20-14-31-15-25-20/h9-11,14-16H,2-8,12-13H2,1H3,(H,24,27)(H,26,28)
• InChIKey: WQFNBLMTZMBENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-cyclohexylpropanamido)methyl]-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-[(3-cyclohexylpropanamido)methyl]-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(3-cyclohexylpropanoyl)amino]methyl}-5-[(1,3-thiazol-4-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7845042
• LogD (pH = 7.4): 3.7847006
• Log P: 3.7847035
• Molar Refractivity: 120.8001 cm^3
• Polarizability: 45.924793 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -6.35
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 9