N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 710181
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(=O)n(CC(=O)NC[C@@H]2Oc3c(CC2)cccc3)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O3/c20-15(11-19-9-3-8-17-16(19)21)18-10-13-7-6-12-4-1-2-5-14(12)22-13/h1-5,8-9,13H,6-7,10-11H2,(H,18,20)/t13-/m1/s1
• InChIKey: WBYCDEDWLAWVFV-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66026014
• LogD (pH = 7.4): 0.6602602
• Log P: 0.6602602
• Molar Refractivity: 80.912 cm^3
• Polarizability: 30.814135 Å^3
• Polar Surface Area: 71.0 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: 0.56
• LOG S: -1.86
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4