5-(1-{[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 506701
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(nc(no1)C)C1N(Cc2cc(c(c(c2)CC=C)OC(C)C)OC)CCC1
• Canonical SMILES: C=CCc1cc(cc(c1OC(C)C)OC)CN1CCCC1c1onc(n1)C
• InChI: InChI=1S/C21H29N3O3/c1-6-8-17-11-16(12-19(25-5)20(17)26-14(2)3)13-24-10-7-9-18(24)21-22-15(4)23-27-21/h6,11-12,14,18H,1,7-10,13H2,2-5H3
• InChIKey: JBKFZHRRWPTXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-{[4-isopropoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(3-allyl-4-isopropoxy-5-methoxybenzyl)pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.922527
• LogD (pH = 7.4): 4.0540195
• Log P: 4.12994
• Molar Refractivity: 107.4482 cm^3
• Polarizability: 40.79315 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.56
• LOG S: -3.94
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 8