N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase ID: 619914
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(nc(on1)C(NC(=O)c1sccc1)(C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C(NC(=O)c1cccs1)(C)C)CCNC2
• InChI: InChI=1S/C19H21N5O2S/c1-11-15(13-6-7-20-9-12(13)10-21-11)16-22-18(26-24-16)19(2,3)23-17(25)14-5-4-8-27-14/h4-5,8,10,20H,6-7,9H2,1-3H3,(H,23,25)
• InChIKey: KTOAOGTXAFFYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• Synonyms: N-{1-methyl-1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8243123
• LogD (pH = 7.4): 0.73615634
• Log P: 2.2818706
• Molar Refractivity: 115.0892 cm^3
• Polarizability: 39.472538 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.07
• LOG S: -2.91
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4