4-hydroxy-4-(methanesulfonamidomethyl)-N-(3-methoxyphenyl)azepane-1-carboxamide

• ChemBase ID: 457207
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)Nc2cc(OC)ccc2)CCC1)O)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O5S/c1-24-14-6-3-5-13(11-14)18-15(20)19-9-4-7-16(21,8-10-19)12-17-25(2,22)23/h3,5-6,11,17,21H,4,7-10,12H2,1-2H3,(H,18,20)
• InChIKey: KMMCEIJHOXWTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(methanesulfonamidomethyl)-N-(3-methoxyphenyl)azepane-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-4-(methanesulfonamidomethyl)-N-(3-methoxyphenyl)azepane-1-carboxamide
• Synonyms: 4-hydroxy-N-(3-methoxyphenyl)-4-{[(methylsulfonyl)amino]methyl}-1-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.957523
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.55682933
• LogD (pH = 7.4): -0.55788016
• Log P: -0.5568159
• Molar Refractivity: 95.1074 cm^3
• Polarizability: 37.04635 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.09
• LOG S: -3.29
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4