3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase ID: 521708
• Molecular Formular: C20H21NO3S
• Molecular Mass: 355.45064
• Monoisotopic Mass: 355.12421454
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C20H21NO3S/c22-20(21-8-10-25-11-9-21)13-17(15-4-2-1-3-5-15)16-6-7-18-19(12-16)24-14-23-18/h1-7,12,17H,8-11,13-14H2
• InChIKey: KETUGWZTSBJKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 4-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1011875
• LogD (pH = 7.4): 3.1011877
• Log P: 3.1011877
• Molar Refractivity: 99.3528 cm^3
• Polarizability: 38.81305 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -3.77
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4