1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-methylurea

• ChemBase ID: 425023
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: c1(CN(C(=O)Nc2cc3[nH]c(=O)[nH]c3cc2OC)C)c(onc1C)C
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H19N5O4/c1-8-10(9(2)25-20-8)7-21(3)16(23)19-13-5-11-12(6-14(13)24-4)18-15(22)17-11/h5-6H,7H2,1-4H3,(H,19,23)(H2,17,18,22)
• InChIKey: OCGXSSYRFPHKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-methylurea
• IUPAC Traditional name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-1-methylurea
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.726733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7591623
• LogD (pH = 7.4): 0.7591851
• Log P: 0.75920504
• Molar Refractivity: 95.5869 cm^3
• Polarizability: 33.3582 Å^3
• Polar Surface Area: 108.73 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: 1.05
• LOG S: -2.62
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 4