3-(1H-1,2,3-benzotriazol-4-yl)-1-[3-(cyclohexyloxy)propyl]urea

• ChemBase ID: 735285
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1nc2c(NC(=O)NCCCOC3CCCCC3)cccc2[nH]1
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)NCCCOC1CCCCC1
• InChI: InChI=1S/C16H23N5O2/c22-16(17-10-5-11-23-12-6-2-1-3-7-12)18-13-8-4-9-14-15(13)20-21-19-14/h4,8-9,12H,1-3,5-7,10-11H2,(H2,17,18,22)(H,19,20,21)
• InChIKey: GMPOBWWDTFPXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-[3-(cyclohexyloxy)propyl]urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-[3-(cyclohexyloxy)propyl]urea
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-N'-[3-(cyclohexyloxy)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489878
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2409432
• LogD (pH = 7.4): 2.2082908
• Log P: 2.2413778
• Molar Refractivity: 89.4176 cm^3
• Polarizability: 34.484028 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.52
• LOG S: -3.67
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6