3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide

• ChemBase ID: 577240
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n1(nccc1)CCC(NC(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CC(NC(=O)CCSc1ccc2c(c1)OCCO2)CCn1cccn1
• InChI: InChI=1S/C18H23N3O3S/c1-14(5-9-21-8-2-7-19-21)20-18(22)6-12-25-15-3-4-16-17(13-15)24-11-10-23-16/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,20,22)
• InChIKey: SOYMCDUIALKFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(pyrazol-1-yl)butan-2-yl]propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8485266
• LogD (pH = 7.4): 1.848661
• Log P: 1.8486627
• Molar Refractivity: 109.603 cm^3
• Polarizability: 38.193336 Å^3
• Polar Surface Area: 65.38 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: 2.62
• LOG S: -4.08
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 8