1-(5-oxo-1-propylpyrrolidin-3-yl)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 862147
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NC1CC(=O)N(C1)CCC)C)C
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C18H25N5O3/c1-5-6-23-10-12(8-16(23)24)19-17(25)20-13-9-15-14(7-11(13)2)21(3)18(26)22(15)4/h7,9,12H,5-6,8,10H2,1-4H3,(H2,19,20,25)
• InChIKey: YJMKDRSGMYMELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-oxo-1-propylpyrrolidin-3-yl)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-(5-oxo-1-propylpyrrolidin-3-yl)-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• Synonyms: N-(5-oxo-1-propylpyrrolidin-3-yl)-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.527718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99964845
• LogD (pH = 7.4): 0.99964815
• Log P: 0.99964845
• Molar Refractivity: 99.0776 cm^3
• Polarizability: 36.801876 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -3.05
• Polar Surface Area: 88.37 Å^2
• Rotatable Bonds: 4