2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase ID: 524960
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H19N3O4/c1-23(18(24)11-15-12-21-20(26)22-19(15)25)13-14-7-9-17(10-8-14)27-16-5-3-2-4-6-16/h2-10,12H,11,13H2,1H3,(H2,21,22,25,26)
• InChIKey: BPLKXGJUCGQDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]acetamide
• Synonyms: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-N-(4-phenoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5297275
• LogD (pH = 7.4): 1.5274751
• Log P: 1.5297562
• Molar Refractivity: 99.0618 cm^3
• Polarizability: 38.055656 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.16
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 6