methyl 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 597117
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1c(onc1C)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1c(C)noc1C)C(=O)OC
• InChI: InChI=1S/C18H21N3O5/c1-11-14(12(2)26-19-11)10-21-16-9-13(17(22)25-4)5-6-15(16)20(18(21)23)7-8-24-3/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: WDRSHADOXSMSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 3-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6118174
• LogD (pH = 7.4): 1.6118591
• Log P: 1.6118596
• Molar Refractivity: 95.0912 cm^3
• Polarizability: 35.430355 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.11
• LOG S: -3.62
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7