1-[(1-benzylpyrrolidin-3-yl)methyl]-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase ID: 481088
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(=O)[nH]c2c(o1)cc(NC(=O)NCC1CN(Cc3ccccc3)CC1)cc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)[nH]2)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-19(22-16-6-7-17-18(10-16)27-20(26)23-17)21-11-15-8-9-24(13-15)12-14-4-2-1-3-5-14/h1-7,10,15H,8-9,11-13H2,(H,23,26)(H2,21,22,25)
• InChIKey: UPQAPPWHHGMDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzylpyrrolidin-3-yl)methyl]-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC Traditional name: 1-[(1-benzylpyrrolidin-3-yl)methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
• Synonyms: N-[(1-benzylpyrrolidin-3-yl)methyl]-N'-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654298
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9684025
• LogD (pH = 7.4): 0.58556575
• Log P: 1.8203521
• Molar Refractivity: 104.8825 cm^3
• Polarizability: 38.925163 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.51
• LOG S: -4.01
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 5