1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-(2-methanesulfonamidoethyl)urea

• ChemBase ID: 853878
• Molecular Formular: C18H30N4O3S
• Molecular Mass: 382.5208
• Monoisotopic Mass: 382.20386184
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1c(CN(C2CCCCC2)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CN(C1CCCCC1)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C18H30N4O3S/c1-22(16-9-4-3-5-10-16)14-15-8-6-7-11-17(15)21-18(23)19-12-13-20-26(2,24)25/h6-8,11,16,20H,3-5,9-10,12-14H2,1-2H3,(H2,19,21,23)
• InChIKey: ZVKDNWDXJVHBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-(2-methanesulfonamidoethyl)urea
• IUPAC Traditional name: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-(2-methanesulfonamidoethyl)urea
• Synonyms: N-[2-({[(2-{[cyclohexyl(methyl)amino]methyl}phenyl)amino]carbonyl}amino)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.508566
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9550658
• LogD (pH = 7.4): -0.50557846
• Log P: 1.3586556
• Molar Refractivity: 105.0459 cm^3
• Polarizability: 40.87763 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.76
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7