propan-2-yl 2-chloro-5-[1-(1H-imidazol-1-ylmethyl)cyclopropaneamido]benzoate

• ChemBase ID: 482375
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: C1(C(=O)Nc2cc(C(=O)OC(C)C)c(cc2)Cl)(CC1)Cn1cncc1
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)C1(CC1)Cn1cncc1)C
• InChI: InChI=1S/C18H20ClN3O3/c1-12(2)25-16(23)14-9-13(3-4-15(14)19)21-17(24)18(5-6-18)10-22-8-7-20-11-22/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,21,24)
• InChIKey: ATQIQINGOPQQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-[1-(1H-imidazol-1-ylmethyl)cyclopropaneamido]benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-[1-(imidazol-1-ylmethyl)cyclopropaneamido]benzoate
• Synonyms: isopropyl 2-chloro-5-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.426796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7119815
• LogD (pH = 7.4): 3.1762874
• Log P: 3.2439291
• Molar Refractivity: 96.2416 cm^3
• Polarizability: 36.447037 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.43
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7