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

• ChemBase ID: 575591
• Molecular Formular: C30H34N4O3
• Molecular Mass: 498.61596
• Monoisotopic Mass: 498.26309097
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)CC
• Canonical SMILES: CCC(c1[nH]c2c(n1)cc(cc2)C)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C30H34N4O3/c1-4-23(29-32-24-11-9-19(2)17-25(24)33-29)31-27(35)13-15-30(16-14-28(36)34-30)18-20-10-12-26(37-3)22-8-6-5-7-21(20)22/h5-12,17,23H,4,13-16,18H2,1-3H3,(H,31,35)(H,32,33)(H,34,36)
• InChIKey: GWTKZQYNYFEZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]propanamide
• Synonyms: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.655137
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1159396
• LogD (pH = 7.4): 4.353667
• Log P: 4.357863
• Molar Refractivity: 143.2658 cm^3
• Polarizability: 58.001743 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.46
• LOG S: -5.04
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7