1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 570412
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N1(C(=O)CSc2ccccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CSc1ccccc1
• InChI: InChI=1S/C18H26N2O3S/c21-17(12-24-16-6-2-1-3-7-16)20-10-11-23-15-18(22,14-20)13-19-8-4-5-9-19/h1-3,6-7,22H,4-5,8-15H2
• InChIKey: WOIGGLYTOPYMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(phenylsulfanyl)ethanone
• Synonyms: 4-[(phenylthio)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.264544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.335298
• LogD (pH = 7.4): -0.7856849
• Log P: 0.9078972
• Molar Refractivity: 97.1514 cm^3
• Polarizability: 38.06468 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.07
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5