N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 327944
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: n1nc2c(n1CCCNC(=O)CCC1(NC(=O)CC1)Cc1c3c(ccc1)cccc3)cccc2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c33-25(28-17-6-18-32-24-12-4-3-11-23(24)30-31-32)13-15-27(16-14-26(34)29-27)19-21-9-5-8-20-7-1-2-10-22(20)21/h1-5,7-12H,6,13-19H2,(H,28,33)(H,29,34)
• InChIKey: IANIXNZEXKNDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.140317
• LogD (pH = 7.4): 3.1403213
• Log P: 3.1403213
• Molar Refractivity: 142.0639 cm^3
• Polarizability: 52.844807 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.45
• LOG S: -4.45
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9