3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 837021
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H19N3O4/c1-23-12-5-2-4-11(8-12)13-6-3-7-18(13)15(21)10-19-14(20)9-17-16(19)22/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,17,22)
• InChIKey: UQJLZLWMAOPVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.898473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07578536
• LogD (pH = 7.4): -0.07579881
• Log P: -0.07578519
• Molar Refractivity: 81.93 cm^3
• Polarizability: 31.6536 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.12
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4