1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]azepan-4-yl}-3-phenylurea

• ChemBase ID: 413346
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(NC(=O)Nc2ccccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(CC1)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-2-3-11-20-22-15-19(23-20)16-26-13-7-10-18(12-14-26)25-21(27)24-17-8-5-4-6-9-17/h4-6,8-9,15,18H,2-3,7,10-14,16H2,1H3,(H,22,23)(H2,24,25,27)
• InChIKey: LRIHZGZGFURAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]azepan-4-yl}-3-phenylurea
• IUPAC Traditional name: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]azepan-4-yl}-3-phenylurea
• Synonyms: N-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-azepanyl}-N'-phenylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9670382
• LogD (pH = 7.4): 2.5683403
• Log P: 3.0454683
• Molar Refractivity: 109.9049 cm^3
• Polarizability: 41.886147 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.57
• LOG S: -4.09
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7