2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase ID: 697336
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-26-16-6-4-5-15(11-16)12-17-13-23(9-10-27-17)20(25)14-24-21-18-7-2-3-8-19(18)22-24/h2-8,11,17H,9-10,12-14H2,1H3
• InChIKey: YAJHQQBDXPCLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethanone
• Synonyms: 2-{2-[2-(3-methoxybenzyl)-4-morpholinyl]-2-oxoethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3017054
• LogD (pH = 7.4): 2.3017056
• Log P: 2.3017056
• Molar Refractivity: 111.8719 cm^3
• Polarizability: 39.937057 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.2
• LOG S: -2.96
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4