{2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 771733
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)CNC(=O)N)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C15H19N5O2/c1-19-11-6-3-2-5-10(11)18-14(19)12-7-4-8-20(12)13(21)9-17-15(16)22/h2-3,5-6,12H,4,7-9H2,1H3,(H3,16,17,22)
• InChIKey: NPSCUALIKDCETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17629974
• LogD (pH = 7.4): -0.09754831
• Log P: -0.096437395
• Molar Refractivity: 80.7726 cm^3
• Polarizability: 32.122063 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -1.71
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3