methyl 2-chloro-5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)benzoate

• ChemBase ID: 562802
• Molecular Formular: C16H20ClN3O4
• Molecular Mass: 353.8007
• Monoisotopic Mass: 353.11423382
• SMILES: c1(C(=O)OC)c(ccc(NC(=O)NCCCN2C(=O)CCC2)c1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C16H20ClN3O4/c1-24-15(22)12-10-11(5-6-13(12)17)19-16(23)18-7-3-9-20-8-2-4-14(20)21/h5-6,10H,2-4,7-9H2,1H3,(H2,18,19,23)
• InChIKey: YHKITIRFLJTSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 2-chloro-5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)benzoate
• Synonyms: methyl 2-chloro-5-[({[3-(2-oxopyrrolidin-1-yl)propyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2411098
• LogD (pH = 7.4): 1.2411093
• Log P: 1.24111
• Molar Refractivity: 91.3755 cm^3
• Polarizability: 34.290283 Å^3
• Polar Surface Area: 87.74 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: 1.99
• LOG S: -3.48
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7