N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 541421
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-11-27-18(20-12)10-23(3)19(25)16-8-14(26-22-16)9-24-13(2)21-15-6-4-5-7-17(15)24/h4-8,11H,9-10H2,1-3H3
• InChIKey: WMRUKRFNKPCAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.237472
• LogD (pH = 7.4): 1.8656547
• Log P: 1.8869097
• Molar Refractivity: 102.4773 cm^3
• Polarizability: 39.413887 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.84
• LOG S: -3.66
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5