N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase ID: 359791
• Molecular Formular: C14H15N3O5
• Molecular Mass: 305.286
• Monoisotopic Mass: 305.1011706
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H15N3O5/c18-12(4-2-9-13(19)17-14(20)16-9)15-6-8-1-3-10-11(5-8)22-7-21-10/h1,3,5,9H,2,4,6-7H2,(H,15,18)(H2,16,17,19,20)
• InChIKey: KFEVXUJDNWHDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxo-4-imidazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633681
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.47019848
• LogD (pH = 7.4): -0.47266632
• Log P: -0.4701669
• Molar Refractivity: 73.4288 cm^3
• Polarizability: 28.726635 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.75
• LOG S: -2.1
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 5