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

• ChemBase ID: 695994
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCC(C)C)Cc1nc(oc1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1coc(n1)C)c(=O)n2CCC(C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(2)7-8-21-16-6-5-14(18(23)25-4)9-17(16)22(19(21)24)10-15-11-26-13(3)20-15/h5-6,9,11-12H,7-8,10H2,1-4H3
• InChIKey: SUFHBCDOBZWDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.720638
• LogD (pH = 7.4): 2.7207036
• Log P: 2.7207043
• Molar Refractivity: 95.9146 cm^3
• Polarizability: 36.60515 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -4.55
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7