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

• ChemBase ID: 335100
• Molecular Formular: C29H32N2O4S
• Molecular Mass: 504.64038
• Monoisotopic Mass: 504.20827851
• SMILES: N(C(=O)CSc1ncccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)CSc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C29H32N2O4S/c1-33-27-15-21(11-12-26(27)35-25-16-22-7-2-3-8-23(22)17-25)18-31(19-24-9-6-14-34-24)29(32)20-36-28-10-4-5-13-30-28/h2-5,7-8,10-13,15,24-25H,6,9,14,16-20H2,1H3
• InChIKey: MWXFYFZIBRLZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-2-(pyridin-2-ylsulfanyl)acetamide
• Synonyms: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-2-(2-pyridinylthio)-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.717518
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.722969
• LogD (pH = 7.4): 4.7257805
• Log P: 4.7258167
• Molar Refractivity: 142.9624 cm^3
• Polarizability: 55.413773 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.84
• LOG S: -6.28
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9