N,N-dimethyl-5-[2-(morpholin-3-yl)acetamido]-1-benzothiophene-2-carboxamide

• ChemBase ID: 421856
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(sc2c(c1)cc(NC(=O)CC1NCCOC1)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)CC1COCCN1
• InChI: InChI=1S/C17H21N3O3S/c1-20(2)17(22)15-8-11-7-12(3-4-14(11)24-15)19-16(21)9-13-10-23-6-5-18-13/h3-4,7-8,13,18H,5-6,9-10H2,1-2H3,(H,19,21)
• InChIKey: GZZPJILFUSLQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-[2-(morpholin-3-yl)acetamido]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-[2-(morpholin-3-yl)acetamido]-1-benzothiophene-2-carboxamide
• Synonyms: N,N-dimethyl-5-[(3-morpholinylacetyl)amino]-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1843289
• LogD (pH = 7.4): 0.5321572
• Log P: 1.1041428
• Molar Refractivity: 94.4954 cm^3
• Polarizability: 36.770554 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.28
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4