N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 843434
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCCc2sccc2)cc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C)CCCc1cccs1
• InChI: InChI=1S/C23H25N3O2S/c1-15-13-24-16(2)23(26-15)17-8-9-21-18(11-17)12-19(28-21)14-25-22(27)7-3-5-20-6-4-10-29-20/h4,6,8-11,13,19H,3,5,7,12,14H2,1-2H3,(H,25,27)
• InChIKey: JUXQHKBRFYNHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.433889
• LogD (pH = 7.4): 3.4339223
• Log P: 3.4339225
• Molar Refractivity: 113.4958 cm^3
• Polarizability: 45.300983 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -6.65
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7