N-(1-{7-[(2-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

• ChemBase ID: 462936
• Molecular Formular: C25H31N5O3
• Molecular Mass: 449.54534
• Monoisotopic Mass: 449.24268988
• SMILES: n12c(nnc1CCN(Cc1c(c(OC)ccc1)O)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O3/c1-18(26-23(31)12-11-19-7-4-3-5-8-19)25-28-27-22-13-14-29(15-16-30(22)25)17-20-9-6-10-21(33-2)24(20)32/h3-10,18,32H,11-17H2,1-2H3,(H,26,31)
• InChIKey: DGGMWZNMGUCMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(1-{7-[(2-hydroxy-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• Synonyms: N-{1-[7-(2-hydroxy-3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.323736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4436538
• LogD (pH = 7.4): 1.3092753
• Log P: 1.9867251
• Molar Refractivity: 128.8435 cm^3
• Polarizability: 48.83481 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.94
• LOG S: -4.04
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7