3-(2,3-dimethylquinoxalin-6-yl)-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase ID: 633336
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(Nc1cc2nc(c(nc2cc1)C)C)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-13(2)20-17-10-14(7-8-16(17)19-12)21-18(23)22(3)11-15-6-4-5-9-24-15/h7-8,10,15H,4-6,9,11H2,1-3H3,(H,21,23)
• InChIKey: RHXUKAIFQQVPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethylquinoxalin-6-yl)-1-methyl-1-(oxan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2,3-dimethylquinoxalin-6-yl)-1-methyl-1-(oxan-2-ylmethyl)urea
• Synonyms: N'-(2,3-dimethylquinoxalin-6-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.133078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7762653
• LogD (pH = 7.4): 1.7764897
• Log P: 1.7764933
• Molar Refractivity: 92.8222 cm^3
• Polarizability: 36.605743 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.74
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3