3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 592497
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1sc(nn1)N)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H18N6O3S/c1-8-13(22)21(2)10-4-3-9(7-11(10)24-8)18-15(23)17-6-5-12-19-20-14(16)25-12/h3-4,7-8H,5-6H2,1-2H3,(H2,16,20)(H2,17,18,23)
• InChIKey: YGHSGZQRTJMXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255311
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.019696238
• LogD (pH = 7.4): -0.019693032
• Log P: -0.01969241
• Molar Refractivity: 95.0152 cm^3
• Polarizability: 34.48511 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.9
• LOG S: -2.61
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 4