N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 430386
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1c(C)cc(nc1=O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-12-7-13(2)21(18(23)20-12)10-17(22)19-9-14-8-15-5-3-4-6-16(15)24-11-14/h3-7,14H,8-11H2,1-2H3,(H,19,22)
• InChIKey: TTXCEBJMBNEKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71859384
• LogD (pH = 7.4): 0.7185939
• Log P: 0.7185939
• Molar Refractivity: 91.5466 cm^3
• Polarizability: 34.559776 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: 0.97
• LOG S: -2.42
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4