4-chloro-3-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}-N-(propan-2-yl)benzamide

• ChemBase ID: 314727
• Molecular Formular: C18H25ClN4O3
• Molecular Mass: 380.8691
• Monoisotopic Mass: 380.16151836
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1cc(ccc1Cl)C(=O)NC(C)C
• InChI: InChI=1S/C18H25ClN4O3/c1-4-7-23-10-13(9-16(23)24)21-18(26)22-15-8-12(5-6-14(15)19)17(25)20-11(2)3/h5-6,8,11,13H,4,7,9-10H2,1-3H3,(H,20,25)(H2,21,22,26)
• InChIKey: HKSZIQZTPXMHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-chloro-N-isopropyl-3-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}benzamide
• Synonyms: 4-chloro-N-isopropyl-3-({[(5-oxo-1-propylpyrrolidin-3-yl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008675
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6758084
• LogD (pH = 7.4): 1.6757987
• Log P: 1.6758088
• Molar Refractivity: 101.8151 cm^3
• Polarizability: 38.18677 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.94
• LOG S: -3.63
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6