3-(1H-1,2,3-benzotriazol-5-yl)-1-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea

• ChemBase ID: 617375
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1nc2c([nH]1)ccc(NC(=O)N(Cc1ccc(cc1)OC)CCCOC)c2
• Canonical SMILES: COCCCN(C(=O)Nc1ccc2c(c1)nn[nH]2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H23N5O3/c1-26-11-3-10-24(13-14-4-7-16(27-2)8-5-14)19(25)20-15-6-9-17-18(12-15)22-23-21-17/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: TVXLKLZUNWKUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-5-yl)-1-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-5-yl)-1-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea
• Synonyms: N'-1H-1,2,3-benzotriazol-5-yl-N-(4-methoxybenzyl)-N-(3-methoxypropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.606206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.232249
• LogD (pH = 7.4): 2.2070386
• Log P: 2.2325852
• Molar Refractivity: 104.3759 cm^3
• Polarizability: 39.950546 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -3.59
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 8