methyl 4-{[cyclohexyl(pyridin-4-ylmethyl)carbamoyl]amino}benzoate

• ChemBase ID: 582165
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N(Cc1ccncc1)C1CCCCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-27-20(25)17-7-9-18(10-8-17)23-21(26)24(19-5-3-2-4-6-19)15-16-11-13-22-14-12-16/h7-14,19H,2-6,15H2,1H3,(H,23,26)
• InChIKey: IJFCYONTSVTAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[cyclohexyl(pyridin-4-ylmethyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 4-{[cyclohexyl(pyridin-4-ylmethyl)carbamoyl]amino}benzoate
• Synonyms: methyl 4-({[cyclohexyl(pyridin-4-ylmethyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.601553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.524723
• LogD (pH = 7.4): 3.632689
• Log P: 3.634311
• Molar Refractivity: 104.8863 cm^3
• Polarizability: 39.776104 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -3.18
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6