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

• ChemBase ID: 840156
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H18N2O4/c22-18(11-21-15-6-2-4-8-17(15)25-19(21)23)20-10-13-9-14-5-1-3-7-16(14)24-12-13/h1-8,13H,9-12H2,(H,20,22)
• InChIKey: YMPDPYPEXYMCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8788692
• LogD (pH = 7.4): 1.8788692
• Log P: 1.8788692
• Molar Refractivity: 90.6556 cm^3
• Polarizability: 35.121178 Å^3
• Polar Surface Area: 67.87 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: 2.41
• LOG S: -3.73
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4