2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 825662
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C18H23N3O4/c1-19-16(22)9-14-18(23)20-6-7-21(14)10-12-8-13-4-3-5-15(24-2)17(13)25-11-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: AAXUVUZZLBGRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: 2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.722029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7826571
• LogD (pH = 7.4): -0.25603658
• Log P: -0.24273948
• Molar Refractivity: 93.7238 cm^3
• Polarizability: 36.122307 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -2.62
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5