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

• ChemBase ID: 410632
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(OCC1)CCCc1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-20(16-9-10-18-19(13-16)22-23-21-18)24-11-12-26-17(14-24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17H,4,7-8,11-12,14H2,(H,21,22,23)
• InChIKey: MUBCVXDDYPRPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-phenylpropyl)morpholine-4-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(3-phenylpropyl)morpholine-4-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[2-(3-phenylpropyl)-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): 3.3419771
• LogD (pH = 7.4): 3.2812786
• Log P: 3.3428128
• Molar Refractivity: 100.2442 cm^3
• Polarizability: 38.97691 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: 3.2
• LOG S: -4.7
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5