3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide

• ChemBase ID: 342805
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C15H20N4O4/c1-19(8-11-9-4-2-3-5-12(9)23-18-11)13(20)7-6-10-14(21)17-15(22)16-10/h10H,2-8H2,1H3,(H2,16,17,21,22)
• InChIKey: CKBKKBFDKIMMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2073921
• LogD (pH = 7.4): -0.20988669
• Log P: -0.20735914
• Molar Refractivity: 80.9921 cm^3
• Polarizability: 30.574389 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.78
• LOG S: -2.18
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 5