N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-5-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 847988
• Molecular Formular: C26H28N2O2S
• Molecular Mass: 432.57772
• Monoisotopic Mass: 432.18714915
• SMILES: c1(C(=O)N(Cc2cc(OCC3CC=CCC3)ccc2)Cc2ncccc2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C26H28N2O2S/c1-20-13-14-25(31-20)26(29)28(18-23-11-5-6-15-27-23)17-22-10-7-12-24(16-22)30-19-21-8-3-2-4-9-21/h2-3,5-7,10-16,21H,4,8-9,17-19H2,1H3
• InChIKey: BFKBHYJJGPGOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-5-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-5-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-5-methyl-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7197576
• LogD (pH = 7.4): 5.7371893
• Log P: 5.7374163
• Molar Refractivity: 126.7469 cm^3
• Polarizability: 48.153687 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: 4.8
• LOG S: -6.8
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8