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

• ChemBase ID: 857259
• Molecular Formular: C22H24N6O3S
• Molecular Mass: 452.52936
• Monoisotopic Mass: 452.16305966
• SMILES: n12c(nnc1CCN(Cc1nc3c(s1)cccc3)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H24N6O3S/c1-30-14-15-6-7-17(31-15)22(29)23-12-20-26-25-19-8-9-27(10-11-28(19)20)13-21-24-16-4-2-3-5-18(16)32-21/h2-7H,8-14H2,1H3,(H,23,29)
• InChIKey: LTKKBSUSAVZOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(1,3-benzothiazol-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[7-(1,3-benzothiazol-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-{[7-(1,3-benzothiazol-2-ylmethyl)-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: 13.719331
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7306582
• LogD (pH = 7.4): 0.69127285
• Log P: 0.86389714
• Molar Refractivity: 121.4863 cm^3
• Polarizability: 46.541985 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.4
• LOG S: -4.17
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6