N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide

• ChemBase ID: 367738
• Molecular Formular: C28H30N2O4
• Molecular Mass: 458.5488
• Monoisotopic Mass: 458.22055745
• SMILES: N(C(=O)C1OCCC1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)C1CCCO1)Cc1ccncc1
• InChI: InChI=1S/C28H30N2O4/c1-32-27-15-21(8-9-25(27)34-24-16-22-5-2-3-6-23(22)17-24)19-30(18-20-10-12-29-13-11-20)28(31)26-7-4-14-33-26/h2-3,5-6,8-13,15,24,26H,4,7,14,16-19H2,1H3
• InChIKey: XILXFRMIBHRZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• Synonyms: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(4-pyridinylmethyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.86474
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7798173
• LogD (pH = 7.4): 3.8877976
• Log P: 3.8894172
• Molar Refractivity: 130.3411 cm^3
• Polarizability: 50.506245 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.39
• LOG S: -4.49
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7