3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase ID: 587453
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: N1(c2cc(NC(=O)NCCCc3nc(sc3)N)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H19N5O3S/c1-21-12-7-10(4-5-13(12)24-8-14(21)22)20-16(23)18-6-2-3-11-9-25-15(17)19-11/h4-5,7,9H,2-3,6,8H2,1H3,(H2,17,19)(H2,18,20,23)
• InChIKey: ZTSIDIMNAOLOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC Traditional name: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868355
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.52997816
• LogD (pH = 7.4): 0.5914105
• Log P: 0.59225667
• Molar Refractivity: 95.3043 cm^3
• Polarizability: 35.295246 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.0
• LOG S: -2.69
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5