methyl 3-(2-chlorobenzamido)-5-[(cyclopropylformamido)methyl]benzoate

• ChemBase ID: 859593
• Molecular Formular: C20H19ClN2O4
• Molecular Mass: 386.82886
• Monoisotopic Mass: 386.10333478
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C1CC1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O4/c1-27-20(26)14-8-12(11-22-18(24)13-6-7-13)9-15(10-14)23-19(25)16-4-2-3-5-17(16)21/h2-5,8-10,13H,6-7,11H2,1H3,(H,22,24)(H,23,25)
• InChIKey: WNKAREZTTFCDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzamido)-5-[(cyclopropylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzamido)-5-[(cyclopropylformamido)methyl]benzoate
• Synonyms: methyl 3-[(2-chlorobenzoyl)amino]-5-{[(cyclopropylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.060262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3970635
• LogD (pH = 7.4): 3.3970544
• Log P: 3.3970635
• Molar Refractivity: 103.738 cm^3
• Polarizability: 38.964916 Å^3
• Polar Surface Area: 84.5 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: 2.19
• LOG S: -5.25
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6