N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 507978
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H24N2O2S/c23-20(19-12-15-6-1-2-9-18(15)25-19)22(14-17-8-5-11-24-17)13-16-7-3-4-10-21-16/h3-4,7,10,12,17H,1-2,5-6,8-9,11,13-14H2
• InChIKey: LAYUMAUQJCBQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7580032
• LogD (pH = 7.4): 3.7754476
• Log P: 3.7756748
• Molar Refractivity: 99.4282 cm^3
• Polarizability: 38.015026 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.87
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5