N-({4-hydroxy-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]azepan-4-yl}methyl)methanesulfonamide

• ChemBase ID: 555124
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(NCC1(CCN(Cc2cc(no2)c2ccccc2)CCC1)O)C
• Canonical SMILES: OC1(CCCN(CC1)Cc1onc(c1)c1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-26(23,24)19-14-18(22)8-5-10-21(11-9-18)13-16-12-17(20-25-16)15-6-3-2-4-7-15/h2-4,6-7,12,19,22H,5,8-11,13-14H2,1H3
• InChIKey: VZXOGLMDPYSUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]azepan-4-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({4-hydroxy-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]azepan-4-yl}methyl)methanesulfonamide
• Synonyms: N-({4-hydroxy-1-[(3-phenyl-5-isoxazolyl)methyl]-4-azepanyl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.12452228
• Log P: 0.5083574
• Molar Refractivity: 99.9375 cm^3
• Polarizability: 40.566082 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.962359
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8758508

供应商提供(Chembridge)

• Log P: -0.22
• LOG S: -2.08
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2