N-(1H-1,2,3-benzotriazol-5-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase ID: 631572
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H22N6O3/c25-8-5-14-11-24(7-6-23(14)12-15-2-1-9-27-15)18(26)19-13-3-4-16-17(10-13)21-22-20-16/h1-4,9-10,14,25H,5-8,11-12H2,(H,19,26)(H,20,21,22)
• InChIKey: LNZOOZVYNCTZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.610342
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.39421654
• LogD (pH = 7.4): 0.6282666
• Log P: 0.71426326
• Molar Refractivity: 101.2727 cm^3
• Polarizability: 38.724377 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.1
• LOG S: -3.3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5