6-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-methyl-1,3-benzoxazole

• ChemBase ID: 630871
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(CCS(=O)(=O)C)CC1)c2)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H21N3O4S/c1-12-17-14-4-3-13(11-15(14)23-12)16(20)19-7-5-18(6-8-19)9-10-24(2,21)22/h3-4,11H,5-10H2,1-2H3
• InChIKey: QSUVADYKOUJPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 6-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-methyl-1,3-benzoxazole
• Synonyms: 2-methyl-6-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.81840473
• LogD (pH = 7.4): -0.73346317
• Log P: -0.73226535
• Molar Refractivity: 90.1531 cm^3
• Polarizability: 36.312775 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.92
• LOG S: -2.29
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4