N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 351755
• Molecular Formular: C24H28FN5O3
• Molecular Mass: 453.5092232
• Monoisotopic Mass: 453.217618
• SMILES: n1nc2c(n1CCCNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)cccc2
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCCn2nnc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C24H28FN5O3/c1-33-18-8-7-17(19(25)15-18)16-24(12-10-23(32)27-24)11-9-22(31)26-13-4-14-30-21-6-3-2-5-20(21)28-29-30/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,31)(H,27,32)
• InChIKey: ZZKAFOWSRJNDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.135871
• LogD (pH = 7.4): 2.1358747
• Log P: 2.1358752
• Molar Refractivity: 132.2933 cm^3
• Polarizability: 47.495956 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.48
• LOG S: -3.64
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9