3-(1H-1,2,3-benzotriazol-4-yl)-1-benzyl-1-(oxolan-2-ylmethyl)urea

• ChemBase ID: 707212
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C(=O)(N(Cc1ccccc1)CC1OCCC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCO1)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C19H21N5O2/c25-19(20-16-9-4-10-17-18(16)22-23-21-17)24(13-15-8-5-11-26-15)12-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-13H2,(H,20,25)(H,21,22,23)
• InChIKey: XUIXKXOTKGZLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-benzyl-1-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-benzyl-1-(oxolan-2-ylmethyl)urea
• Synonyms: N'-1H-1,2,3-benzotriazol-4-yl-N-benzyl-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7954252
• LogD (pH = 7.4): 2.7626686
• Log P: 2.7958612
• Molar Refractivity: 100.2585 cm^3
• Polarizability: 38.548565 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.39
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5