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

• ChemBase ID: 546395
• Molecular Formular: C22H27N5O4
• Molecular Mass: 425.48088
• Monoisotopic Mass: 425.20630437
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccccc1OC
• InChI: InChI=1S/C22H27N5O4/c1-29-15-17-7-8-19(31-17)22(28)23-13-21-25-24-20-9-10-26(11-12-27(20)21)14-16-5-3-4-6-18(16)30-2/h3-8H,9-15H2,1-2H3,(H,23,28)
• InChIKey: VPOIBXSHHIMTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719332
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7588251
• LogD (pH = 7.4): -0.034141604
• Log P: 0.4928335
• Molar Refractivity: 117.5518 cm^3
• Polarizability: 43.77373 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.15
• LOG S: -3.46
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6