1-[3-(azepan-1-yl)propyl]-3-(3-methanesulfonamidophenyl)-1-methylurea

• ChemBase ID: 688639
• Molecular Formular: C18H30N4O3S
• Molecular Mass: 382.5208
• Monoisotopic Mass: 382.20386184
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(CCCN2CCCCCC2)C)ccc1)C
• Canonical SMILES: O=C(N(CCCN1CCCCCC1)C)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C18H30N4O3S/c1-21(11-8-14-22-12-5-3-4-6-13-22)18(23)19-16-9-7-10-17(15-16)20-26(2,24)25/h7,9-10,15,20H,3-6,8,11-14H2,1-2H3,(H,19,23)
• InChIKey: DGAZYYXDNNEEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepan-1-yl)propyl]-3-(3-methanesulfonamidophenyl)-1-methylurea
• IUPAC Traditional name: 1-[3-(azepan-1-yl)propyl]-3-(3-methanesulfonamidophenyl)-1-methylurea
• Synonyms: N-[3-({[(3-azepan-1-ylpropyl)(methyl)amino]carbonyl}amino)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.244853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3313682
• LogD (pH = 7.4): -1.1082184
• Log P: 0.44427785
• Molar Refractivity: 105.7018 cm^3
• Polarizability: 40.87479 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -4.09
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6