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

• ChemBase ID: 377091
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1nc2c(NC(=O)N(CC3OCCC3)CCOc3ccccc3)cccc2[nH]1
• Canonical SMILES: O=C(N(CC1CCCO1)CCOc1ccccc1)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C20H23N5O3/c26-20(21-17-9-4-10-18-19(17)23-24-22-18)25(14-16-8-5-12-27-16)11-13-28-15-6-2-1-3-7-15/h1-4,6-7,9-10,16H,5,8,11-14H2,(H,21,26)(H,22,23,24)
• InChIKey: JSFIHUDITXETSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488546
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7150018
• LogD (pH = 7.4): 2.682253
• Log P: 2.715438
• Molar Refractivity: 106.1981 cm^3
• Polarizability: 41.07307 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -3.71
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 7