N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 756933
• Molecular Formular: C25H26N2O2S
• Molecular Mass: 418.55114
• Monoisotopic Mass: 418.17149908
• SMILES: N(C(=O)c1sccc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C25H26N2O2S/c28-25(24-7-4-16-30-24)27(18-21-12-14-26-15-13-21)17-20-8-10-23(11-9-20)29-19-22-5-2-1-3-6-22/h1-2,4,7-16,22H,3,5-6,17-19H2
• InChIKey: PJUZUOWWCRZTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9004865
• LogD (pH = 7.4): 5.0084643
• Log P: 5.0100837
• Molar Refractivity: 122.2128 cm^3
• Polarizability: 46.39072 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.3
• LOG S: -5.94
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8