2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase ID: 339422
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O4/c1-12-10-21(18(24)20-17(12)23)11-16(22)19-9-13-6-7-25-15-5-3-2-4-14(15)8-13/h2-5,10,13H,6-9,11H2,1H3,(H,19,22)(H,20,23,24)
• InChIKey: QFKPNPLMUDJRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• Synonyms: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8501105
• LogD (pH = 7.4): 0.8490504
• Log P: 0.850124
• Molar Refractivity: 91.1984 cm^3
• Polarizability: 35.071846 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.73
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 4