N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 591051
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1cc2c(OC(C2)(C)C)cc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2ccc3c(c2)CC(O3)(C)C)n(c(=O)n1C)C
• InChI: InChI=1S/C18H21N3O4/c1-18(2)9-12-7-11(5-6-14(12)25-18)10-19-16(23)13-8-15(22)21(4)17(24)20(13)3/h5-8H,9-10H2,1-4H3,(H,19,23)
• InChIKey: VURKXLODUAGBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.85693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94026303
• LogD (pH = 7.4): 0.9402631
• Log P: 0.94026315
• Molar Refractivity: 93.2293 cm^3
• Polarizability: 34.992916 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.51
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3