1-[3-(azepane-1-carbonyl)phenyl]-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea

• ChemBase ID: 523837
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N(Cc1n(ccn1)CC)C)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1cccc(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-25-14-11-22-19(25)16-24(2)21(28)23-18-10-8-9-17(15-18)20(27)26-12-6-4-5-7-13-26/h8-11,14-15H,3-7,12-13,16H2,1-2H3,(H,23,28)
• InChIKey: VUOYIMZWTHRJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(1-ethylimidazol-2-yl)methyl]-3-methylurea
• Synonyms: N'-[3-(azepan-1-ylcarbonyl)phenyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.040917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6435032
• LogD (pH = 7.4): 2.1607153
• Log P: 2.1773436
• Molar Refractivity: 111.5456 cm^3
• Polarizability: 41.35235 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -3.23
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5