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

• ChemBase ID: 492412
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1ccc(cc1)OC)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C26H31N5O3/c1-20(27-25(32)19-34-23-8-4-3-5-9-23)26-29-28-24-14-16-30(17-18-31(24)26)15-6-7-21-10-12-22(33-2)13-11-21/h3-13,20H,14-19H2,1-2H3,(H,27,32)/b7-6+
• InChIKey: FGIQUSLXAJZPSL-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(1-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-(1-{7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4978485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5900734
• LogD (pH = 7.4): 2.1807463
• Log P: 2.478218
• Molar Refractivity: 133.8204 cm^3
• Polarizability: 50.579926 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.0
• LOG S: -4.34
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8