1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(3-sulfamoylphenyl)urea

• ChemBase ID: 753764
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC(CN2CCCCCC2)O)ccc1)N
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H26N4O4S/c17-25(23,24)15-7-5-6-13(10-15)19-16(22)18-11-14(21)12-20-8-3-1-2-4-9-20/h5-7,10,14,21H,1-4,8-9,11-12H2,(H2,17,23,24)(H2,18,19,22)
• InChIKey: ZTSCJUYNPQVGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(3-sulfamoylphenyl)urea
• IUPAC Traditional name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(3-sulfamoylphenyl)urea
• Synonyms: 3-({[(3-azepan-1-yl-2-hydroxypropyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.128605
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.8958776
• LogD (pH = 7.4): -1.4030623
• Log P: 0.10359527
• Molar Refractivity: 97.3769 cm^3
• Polarizability: 37.82265 Å^3
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.19
• LOG S: -2.92
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 6