(2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 512911
• Molecular Formular: C30H28N2O3S
• Molecular Mass: 496.61992
• Monoisotopic Mass: 496.18206377
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)/C=C/c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C30H28N2O3S/c1-34-29-17-23(8-10-28(29)35-26-18-24-5-2-3-6-25(24)19-26)21-32(20-22-12-14-31-15-13-22)30(33)11-9-27-7-4-16-36-27/h2-17,26H,18-21H2,1H3/b11-9+
• InChIKey: DXASVHBOEYUVNH-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(4-pyridinylmethyl)-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6085005
• LogD (pH = 7.4): 5.716479
• Log P: 5.718098
• Molar Refractivity: 143.9075 cm^3
• Polarizability: 54.94037 Å^3
• Polar Surface Area: 51.66 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: 4.82
• LOG S: -7.19
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8