3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 739461
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccccc1OC
• InChI: InChI=1S/C18H21N3O4/c1-3-10-21(13-14-6-4-5-7-15(14)25-2)17(23)9-12-20-11-8-16(22)19-18(20)24/h3-8,11H,1,9-10,12-13H2,2H3,(H,19,22,24)
• InChIKey: ZAQNCYKWEKMJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0218188
• LogD (pH = 7.4): 1.019981
• Log P: 1.0218424
• Molar Refractivity: 93.5041 cm^3
• Polarizability: 35.542133 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.64
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 8