(2E)-N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 558195
• Molecular Formular: C28H35NO4
• Molecular Mass: 449.5818
• Monoisotopic Mass: 449.25660861
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)/C=C/c1ccc(cc1)OC)C1CC1
• InChI: InChI=1S/C28H35NO4/c1-31-24-15-9-21(10-16-24)12-18-28(30)29(23-13-14-23)20-22-11-17-26(32-2)27(19-22)33-25-7-5-3-4-6-8-25/h9-12,15-19,23,25H,3-8,13-14,20H2,1-2H3/b18-12+
• InChIKey: VGSWFMVMKDXVTK-LDADJPATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
• Synonyms: (2E)-N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-3-(4-methoxyphenyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.737358
• LogD (pH = 7.4): 5.737359
• Log P: 5.737359
• Molar Refractivity: 131.5041 cm^3
• Polarizability: 50.998093 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.99
• LOG S: -5.66
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7