N-(1-hydroxybutan-2-yl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 449920
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: C(=O)(N(Cc1sccc1)C(CO)CC)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: CCC(N(C(=O)Cc1ccc2c(c1)NC(=O)CO2)Cc1cccs1)CO
• InChI: InChI=1S/C19H22N2O4S/c1-2-14(11-22)21(10-15-4-3-7-26-15)19(24)9-13-5-6-17-16(8-13)20-18(23)12-25-17/h3-8,14,22H,2,9-12H2,1H3,(H,20,23)
• InChIKey: AHULTNFXYLIUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.59385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9191213
• LogD (pH = 7.4): 1.9190953
• Log P: 1.9191216
• Molar Refractivity: 100.4859 cm^3
• Polarizability: 38.16079 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.28
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7