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

• ChemBase ID: 635921
• Molecular Formular: C25H37N5O2
• Molecular Mass: 439.59358
• Monoisotopic Mass: 439.29472545
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)CC(CCC=C(C)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC(CCC=C(C)C)C
• InChI: InChI=1S/C25H37N5O2/c1-19(2)6-5-7-20(3)18-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)21-8-10-22(32-4)11-9-21/h6,8-11,20H,5,7,12-18H2,1-4H3,(H,26,31)
• InChIKey: MQWPBZJDPUUZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(2,6-dimethylhept-5-en-1-yl)-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-(2,6-dimethylhept-5-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-methoxybenzamide
• Synonyms: N-{2-[7-(2,6-dimethyl-5-hepten-1-yl)-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: 15.072067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04725996
• LogD (pH = 7.4): 1.6206989
• Log P: 3.053366
• Molar Refractivity: 131.3499 cm^3
• Polarizability: 49.225574 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -5.7
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9