3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(morpholin-4-yl)propan-2-yl]propanamide

• ChemBase ID: 793085
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: c12cc(SCCC(=O)NC(CN3CCOCC3)C)ccc1OCCO2
• Canonical SMILES: CC(NC(=O)CCSc1ccc2c(c1)OCCO2)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O4S/c1-14(13-20-5-7-22-8-6-20)19-18(21)4-11-25-15-2-3-16-17(12-15)24-10-9-23-16/h2-3,12,14H,4-11,13H2,1H3,(H,19,21)
• InChIKey: CTAHDXZGTOCHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(morpholin-4-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(morpholin-4-yl)propan-2-yl]propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(1-methyl-2-morpholin-4-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2978413
• LogD (pH = 7.4): 1.3050879
• Log P: 1.3592662
• Molar Refractivity: 98.8388 cm^3
• Polarizability: 38.809956 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -3.99
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7