N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[4-(2-methylfuran-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase ID: 495835
• Molecular Formular: C17H23N5O4
• Molecular Mass: 361.39562
• Monoisotopic Mass: 361.17500424
• SMILES: c1(C(=O)N2C(CC(=O)NCCc3ncnn3C)COCC2)c(occ1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccoc1C)NCCc1ncnn1C
• InChI: InChI=1S/C17H23N5O4/c1-12-14(4-7-26-12)17(24)22-6-8-25-10-13(22)9-16(23)18-5-3-15-19-11-20-21(15)2/h4,7,11,13H,3,5-6,8-10H2,1-2H3,(H,18,23)
• InChIKey: KRUWSDKFWIBZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[4-(2-methylfuran-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2-[4-(2-methylfuran-3-carbonyl)morpholin-3-yl]acetamide
• Synonyms: 2-[4-(2-methyl-3-furoyl)-3-morpholinyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64006865
• LogD (pH = 7.4): -0.6399674
• Log P: -0.6399661
• Molar Refractivity: 105.557 cm^3
• Polarizability: 35.117733 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.44
• LOG S: -1.92
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 6