1-(2,3-dimethylquinoxalin-6-yl)-3-(3-hydroxypropyl)-3-(thiophen-2-ylmethyl)urea

• ChemBase ID: 859462
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: C(=O)(N(Cc1sccc1)CCCO)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OCCCN(C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-13-14(2)21-18-11-15(6-7-17(18)20-13)22-19(25)23(8-4-9-24)12-16-5-3-10-26-16/h3,5-7,10-11,24H,4,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: AFHBSMDUZJGYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylquinoxalin-6-yl)-3-(3-hydroxypropyl)-3-(thiophen-2-ylmethyl)urea
• IUPAC Traditional name: 1-(2,3-dimethylquinoxalin-6-yl)-3-(3-hydroxypropyl)-3-(thiophen-2-ylmethyl)urea
• Synonyms: N'-(2,3-dimethylquinoxalin-6-yl)-N-(3-hydroxypropyl)-N-(2-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9203199
• LogD (pH = 7.4): 1.9205441
• Log P: 1.9205478
• Molar Refractivity: 102.6267 cm^3
• Polarizability: 39.98164 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.43
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6