(2E)-N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

• ChemBase ID: 829504
• Molecular Formular: C30H25ClN2O4
• Molecular Mass: 512.9835
• Monoisotopic Mass: 512.15028497
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C30H25ClN2O4/c31-27-10-2-1-7-24(27)12-14-30(34)33(19-25-8-3-4-15-32-25)18-22-6-5-9-26(16-22)35-20-23-11-13-28-29(17-23)37-21-36-28/h1-17H,18-21H2/b14-12+
• InChIKey: BPGURDYTJYGEFZ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• Synonyms: (2E)-N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-3-(2-chlorophenyl)-N-(2-pyridinylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.865661
• LogD (pH = 7.4): 5.8830943
• Log P: 5.8833213
• Molar Refractivity: 142.8691 cm^3
• Polarizability: 55.296017 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.5
• LOG S: -6.69
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9