3-[3-(1H-imidazol-1-yl)propyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea

• ChemBase ID: 747878
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCn2cncc2)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCCCn1cncc1
• InChI: InChI=1S/C15H21N5O4S/c1-24-14-5-4-12(10-13(14)19-25(2,22)23)18-15(21)17-6-3-8-20-9-7-16-11-20/h4-5,7,9-11,19H,3,6,8H2,1-2H3,(H2,17,18,21)
• InChIKey: WXQSNNJCAKNQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-1-yl)propyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• IUPAC Traditional name: 3-[3-(imidazol-1-yl)propyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea
• Synonyms: N-{5-[({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)amino]-2-methoxyphenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.572328
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.253273
• LogD (pH = 7.4): -1.0035816
• Log P: -0.9662614
• Molar Refractivity: 94.4467 cm^3
• Polarizability: 36.194412 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.11
• LOG S: -3.28
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 7