N-ethyl-2-[2-(morpholin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 855430
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)CC1OCCNC1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)CC2CNCCO2)sc2c1CCCC2
• InChI: InChI=1S/C17H25N3O3S/c1-2-19-16(22)15-12-5-3-4-6-13(12)24-17(15)20-14(21)9-11-10-18-7-8-23-11/h11,18H,2-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: IZVPHGCMDNIOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[2-(morpholin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-ethyl-2-[2-(morpholin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-ethyl-2-[(morpholin-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.416098
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3566452
• LogD (pH = 7.4): 1.3318406
• Log P: 2.2881732
• Molar Refractivity: 94.9091 cm^3
• Polarizability: 35.78463 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -3.54
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5