1-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-propylurea

• ChemBase ID: 501957
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(=O)CC(NC(=O)NCCC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCCNC(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C17H25N3O3/c1-3-9-18-17(22)19-14-11-16(21)20(12-14)10-8-13-4-6-15(23-2)7-5-13/h4-7,14H,3,8-12H2,1-2H3,(H2,18,19,22)
• InChIKey: VKHFXHBOUWRGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-propylurea
• IUPAC Traditional name: 1-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-propylurea
• Synonyms: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-N'-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0619593
• LogD (pH = 7.4): 1.0619594
• Log P: 1.0619594
• Molar Refractivity: 88.1402 cm^3
• Polarizability: 34.09772 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -3.06
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4