5-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 819049
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(OCC1)CC1CCCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c23-18(14-6-7-16-17(11-14)20-21-19-16)22-8-9-24-15(12-22)10-13-4-2-1-3-5-13/h6-7,11,13,15H,1-5,8-10,12H2,(H,19,20,21)
• InChIKey: YFPVGLSVDLFPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9206038
• LogD (pH = 7.4): 2.8599052
• Log P: 2.9214394
• Molar Refractivity: 92.0976 cm^3
• Polarizability: 36.094585 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.15
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3