N-{2-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide

• ChemBase ID: 554596
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1occc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C21H25N5O3/c1-28-17-6-4-16(5-7-17)21(27)22-10-8-19-23-24-20-9-11-25(12-13-26(19)20)15-18-3-2-14-29-18/h2-7,14H,8-13,15H2,1H3,(H,22,27)
• InChIKey: YOWQALNVULSZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide
• IUPAC Traditional name: N-{2-[7-(furan-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide
• Synonyms: N-{2-[7-(2-furylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2810692
• LogD (pH = 7.4): 0.4340188
• Log P: 0.9340684
• Molar Refractivity: 110.8066 cm^3
• Polarizability: 41.217823 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.41
• LOG S: -3.68
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6