N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 418169
• Molecular Formular: C28H29ClN4O2
• Molecular Mass: 489.00846
• Monoisotopic Mass: 488.19790387
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CCc1[nH]c2c(n1)cc(cc2)Cl)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H29ClN4O2/c1-33(16-13-25-30-23-10-9-21(29)17-24(23)31-25)27(35)12-15-28(14-11-26(34)32-28)18-20-7-4-6-19-5-2-3-8-22(19)20/h2-10,17H,11-16,18H2,1H3,(H,30,31)(H,32,34)
• InChIKey: YOIHUSBZFONAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8234677
• LogD (pH = 7.4): 3.9732168
• Log P: 3.9755595
• Molar Refractivity: 137.1444 cm^3
• Polarizability: 55.569595 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.25
• LOG S: -5.01
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8