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

• ChemBase ID: 842639
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C28H28N2O4/c31-28(23-12-13-26-27(16-23)34-20-33-26)30(18-24-10-4-5-14-29-24)17-22-9-6-11-25(15-22)32-19-21-7-2-1-3-8-21/h1-2,4-6,9-16,21H,3,7-8,17-20H2
• InChIKey: YCSVNQVGUKPAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7842484
• LogD (pH = 7.4): 4.8016806
• Log P: 4.8019075
• Molar Refractivity: 130.5676 cm^3
• Polarizability: 50.18601 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -5.75
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8