3-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 530729
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCCn1nnnc1
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CCCn1cnnn1
• InChI: InChI=1S/C13H14N6O/c1-10-13(20)19(8-4-7-18-9-14-16-17-18)12-6-3-2-5-11(12)15-10/h2-3,5-6,9H,4,7-8H2,1H3
• InChIKey: DILOBMUMSXTYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-methyl-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]quinoxalin-2-one
• Synonyms: 3-methyl-1-[3-(1H-tetrazol-1-yl)propyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.33415088
• LogD (pH = 7.4): 0.33416763
• Log P: 0.33416784
• Molar Refractivity: 88.5015 cm^3
• Polarizability: 27.246479 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -2.64
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 4