3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide

• ChemBase ID: 635336
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccco1)CO
• InChI: InChI=1S/C16H21N3O5/c1-2-12(11-20)19(10-13-4-3-9-24-13)15(22)6-8-18-7-5-14(21)17-16(18)23/h3-5,7,9,12,20H,2,6,8,10-11H2,1H3,(H,17,21,23)
• InChIKey: AHZORDBVKJGLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2425178
• LogD (pH = 7.4): -0.24435553
• Log P: -0.2424942
• Molar Refractivity: 85.5042 cm^3
• Polarizability: 32.683117 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.09
• Polar Surface Area: 108.54 Å^2
• Rotatable Bonds: 8