1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(1H-imidazol-1-yl)butan-2-yl]urea

• ChemBase ID: 477508
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCCCCC1)c1cc(NC(=O)NC(Cn2cncc2)CC)ccc1
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-18(15-25-13-10-22-16-25)23-21(28)24-19-9-7-8-17(14-19)20(27)26-11-5-3-4-6-12-26/h7-10,13-14,16,18H,2-6,11-12,15H2,1H3,(H2,23,24,28)
• InChIKey: WQNNWZBQGDBDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(1H-imidazol-1-yl)butan-2-yl]urea
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(imidazol-1-yl)butan-2-yl]urea
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-[1-(1H-imidazol-1-ylmethyl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.008574
• LogD (pH = 7.4): 2.4729424
• Log P: 2.5400383
• Molar Refractivity: 110.9925 cm^3
• Polarizability: 41.43374 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.7
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6