4-[3-(3-chlorophenyl)-3-phenylpropanoyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 404928
• Molecular Formular: C19H20ClNO3S
• Molecular Mass: 377.885
• Monoisotopic Mass: 377.08524219
• SMILES: S1(=O)(=O)CCN(C(=O)CC(c2cc(Cl)ccc2)c2ccccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H20ClNO3S/c20-17-8-4-7-16(13-17)18(15-5-2-1-3-6-15)14-19(22)21-9-11-25(23,24)12-10-21/h1-8,13,18H,9-12,14H2
• InChIKey: ZDTXQPQAIJAXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-chlorophenyl)-3-phenylpropanoyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[3-(3-chlorophenyl)-3-phenylpropanoyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[3-(3-chlorophenyl)-3-phenylpropanoyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3811967
• LogD (pH = 7.4): 2.3811967
• Log P: 2.3811967
• Molar Refractivity: 98.6324 cm^3
• Polarizability: 39.33804 Å^3
• Polar Surface Area: 54.45 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: 2.81
• LOG S: -4.36
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4