N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-{4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase ID: 786801
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: N1(C(=O)CCn2ncnc2)C(CC(=O)N(Cc2nccs2)C)COCC1
• Canonical SMILES: CN(C(=O)CC1COCCN1C(=O)CCn1ncnc1)Cc1nccs1
• InChI: InChI=1S/C16H22N6O3S/c1-20(9-14-18-3-7-26-14)16(24)8-13-10-25-6-5-22(13)15(23)2-4-21-12-17-11-19-21/h3,7,11-13H,2,4-6,8-10H2,1H3
• InChIKey: XQYDWXVQEOXXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-{4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-{4-[3-(1,2,4-triazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• Synonyms: N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-{4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2773404
• LogD (pH = 7.4): -1.2769092
• Log P: -1.2769036
• Molar Refractivity: 106.8274 cm^3
• Polarizability: 36.414265 Å^3
• Polar Surface Area: 93.45 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: -0.84
• LOG S: -2.55
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7