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

• ChemBase ID: 620316
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(OCC1)CCCC(C)C)c2
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)4-3-5-14-11-21(8-9-23-14)17(22)13-6-7-15-16(10-13)19-20-18-15/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,18,19,20)
• InChIKey: LDPAGARWIMDOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.939761
• LogD (pH = 7.4): 2.8790624
• Log P: 2.9405966
• Molar Refractivity: 89.2988 cm^3
• Polarizability: 34.981174 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.04
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4