N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 501786
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCC2COc3c(C2)cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C17H19N3O4/c1-19-13(8-15(21)20(2)17(19)23)16(22)18-9-11-7-12-5-3-4-6-14(12)24-10-11/h3-6,8,11H,7,9-10H2,1-2H3,(H,18,22)
• InChIKey: NQNARJCIBLYOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4248805
• LogD (pH = 7.4): 0.4248808
• Log P: 0.4248808
• Molar Refractivity: 88.2589 cm^3
• Polarizability: 33.239204 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: 1.56
• LOG S: -2.93
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3