3-(4-methanesulfonylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase ID: 711104
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCC2CNCCOC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NCC1CNCCOC1
• InChI: InChI=1S/C14H21N3O4S/c1-22(19,20)13-4-2-12(3-5-13)17-14(18)16-9-11-8-15-6-7-21-10-11/h2-5,11,15H,6-10H2,1H3,(H2,16,17,18)
• InChIKey: MAOUVTNPDWTISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC Traditional name: 3-(4-methanesulfonylphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• Synonyms: N-[4-(methylsulfonyl)phenyl]-N'-(1,4-oxazepan-6-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7710536
• LogD (pH = 7.4): -2.7356431
• Log P: -0.5877228
• Molar Refractivity: 84.8543 cm^3
• Polarizability: 33.075764 Å^3
• Polar Surface Area: 96.53 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: -0.57
• LOG S: -2.41
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4