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

• ChemBase ID: 723851
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: N(C(=O)c1occc1)(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccco1)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C25H26N2O3/c28-25(24-13-7-15-29-24)27(18-22-11-4-5-14-26-22)17-21-10-6-12-23(16-21)30-19-20-8-2-1-3-9-20/h1-2,4-7,10-16,20H,3,8-9,17-19H2
• InChIKey: HYMDDRZCFUIVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2212625
• LogD (pH = 7.4): 4.2386937
• Log P: 4.238921
• Molar Refractivity: 117.1916 cm^3
• Polarizability: 44.595364 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -5.98
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 8