3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase ID: 321348
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: c12cc(SCCC(=O)NCC3CN(CC3)CC=C)ccc1OCCO2
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N2O3S/c1-2-7-21-8-5-15(14-21)13-20-19(22)6-11-25-16-3-4-17-18(12-16)24-10-9-23-17/h2-4,12,15H,1,5-11,13-14H2,(H,20,22)
• InChIKey: JCXDMDVQMREJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}propanamide
• Synonyms: N-[(1-allylpyrrolidin-3-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0805757
• LogD (pH = 7.4): 0.6189424
• Log P: 1.9581918
• Molar Refractivity: 102.0584 cm^3
• Polarizability: 39.700718 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.94
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8