N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 455177
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)Cc1nocc1
• InChI: InChI=1S/C18H17N5O3/c1-12-19-15-5-3-4-6-17(15)23(12)11-14-9-16(21-26-14)18(24)22(2)10-13-7-8-25-20-13/h3-9H,10-11H2,1-2H3
• InChIKey: OKUNWFVURFGFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8203062
• LogD (pH = 7.4): 1.4483443
• Log P: 1.4695976
• Molar Refractivity: 94.2702 cm^3
• Polarizability: 35.87089 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.75
• LOG S: -3.17
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 5