N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 516229
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(C(c1nocc1)C)C)c2)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C(c1nocc1)C
• InChI: InChI=1S/C19H23N5O3/c1-13(15-6-9-27-21-15)22(2)18(25)14-4-5-17-16(12-14)20-19(23(17)3)24-7-10-26-11-8-24/h4-6,9,12-13H,7-8,10-11H2,1-3H3
• InChIKey: IBDHWSCMKQAFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N,1-dimethyl-2-(morpholin-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[1-(3-isoxazolyl)ethyl]-N,1-dimethyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9429892
• LogD (pH = 7.4): 2.0919125
• Log P: 2.0942206
• Molar Refractivity: 101.7397 cm^3
• Polarizability: 38.815968 Å^3
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.14
• LOG S: -3.08
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 4