2-(2H-1,2,3-benzotriazol-2-yl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide

• ChemBase ID: 849683
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H18N4O2/c23-18(12-22-20-15-7-3-4-8-16(15)21-22)19-11-17-14-6-2-1-5-13(14)9-10-24-17/h1-8,17H,9-12H2,(H,19,23)
• InChIKey: DYYHCWXMMHQZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1584527
• LogD (pH = 7.4): 2.158453
• Log P: 2.158453
• Molar Refractivity: 101.0356 cm^3
• Polarizability: 35.495216 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.77
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4