N-(butan-2-yl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 323596
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)Cn1nnc2c(c1=O)cccc2)Cc1ccncc1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-14(2)23(12-15-8-10-20-11-9-15)18(25)13-24-19(26)16-6-4-5-7-17(16)21-22-24/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: QRPDLHQDWQZHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)acetamide
• Synonyms: N-(sec-butyl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(pyridin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.8241587
• LogD (pH = 7.4): 2.9321396
• Log P: 2.9337592
• Molar Refractivity: 101.9251 cm^3
• Polarizability: 36.903454 Å^3
• Polar Surface Area: 78.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.476599
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.16
• LOG S: -2.3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0