3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 425338
• Molecular Formular: C16H19N5O4S
• Molecular Mass: 377.41816
• Monoisotopic Mass: 377.11577511
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)N(Cc1nccs1)CCOC)c(c2)OC
• Canonical SMILES: COCCN(C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)Cc1nccs1
• InChI: InChI=1S/C16H19N5O4S/c1-24-5-4-21(9-14-17-3-6-26-14)16(23)20-12-7-10-11(8-13(12)25-2)19-15(22)18-10/h3,6-8H,4-5,9H2,1-2H3,(H,20,23)(H2,18,19,22)
• InChIKey: HOIGOBSEGBNACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 3-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N-(2-methoxyethyl)-N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.695904
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.74851847
• LogD (pH = 7.4): 0.7486886
• Log P: 0.7487119
• Molar Refractivity: 99.9826 cm^3
• Polarizability: 36.030895 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.86
• LOG S: -3.54
• Polar Surface Area: 112.34 Å^2
• Rotatable Bonds: 7