3-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1-cyclopentylurea

• ChemBase ID: 743025
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)NCC1CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H25N5O2/c24-18(20-15-3-1-2-4-15)19-10-14-7-8-23(12-14)11-13-5-6-16-17(9-13)22-25-21-16/h5-6,9,14-15H,1-4,7-8,10-12H2,(H2,19,20,24)
• InChIKey: IWAXWJNJJLJGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1-cyclopentylurea
• IUPAC Traditional name: 3-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-1-cyclopentylurea
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}-N'-cyclopentylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.289803
• LogD (pH = 7.4): 0.45896578
• Log P: 1.5971109
• Molar Refractivity: 95.6079 cm^3
• Polarizability: 37.479816 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -3.26
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 5