(2E)-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)prop-2-enamide

• ChemBase ID: 601122
• Molecular Formular: C29H33NO5S
• Molecular Mass: 507.64102
• Monoisotopic Mass: 507.20794416
• SMILES: N(C(=O)/C=C/c1cc(c(cc1)OC)OC)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(Cc2cccc(c2)OCCc2cscc2)CC2CCCO2)ccc1OC
• InChI: InChI=1S/C29H33NO5S/c1-32-27-10-8-22(18-28(27)33-2)9-11-29(31)30(20-26-7-4-14-34-26)19-24-5-3-6-25(17-24)35-15-12-23-13-16-36-21-23/h3,5-6,8-11,13,16-18,21,26H,4,7,12,14-15,19-20H2,1-2H3/b11-9+
• InChIKey: KEZLUBXNVMYUNK-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)prop-2-enamide
• Synonyms: (2E)-3-(3,4-dimethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.24012
• LogD (pH = 7.4): 5.2401204
• Log P: 5.2401204
• Molar Refractivity: 143.4058 cm^3
• Polarizability: 55.05319 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.53
• LOG S: -6.63
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 10