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

• ChemBase ID: 383761
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: n12c(nnc1CCN(Cc1c(O)cccc1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C22H25N5O3/c1-30-19-9-5-3-7-17(19)22(29)23-14-21-25-24-20-10-11-26(12-13-27(20)21)15-16-6-2-4-8-18(16)28/h2-9,28H,10-15H2,1H3,(H,23,29)
• InChIKey: RDHFLBMOXBGFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 2
• Log P: 0.69
• LOG S: -3.63
• Polar Surface Area: 92.51 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.188074
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6900915
• LogD (pH = 7.4): -0.027778955
• Log P: 0.6037277
• Molar Refractivity: 115.6972 cm^3
• Polarizability: 43.103313 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6