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

• ChemBase ID: 410045
• Molecular Formular: C24H26N6O3S
• Molecular Mass: 478.56664
• Monoisotopic Mass: 478.17870972
• SMILES: n12c(nnc1CCN(Cc1sc(nc1)c1ccccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H26N6O3S/c1-32-16-18-7-8-20(33-18)23(31)25-14-22-28-27-21-9-10-29(11-12-30(21)22)15-19-13-26-24(34-19)17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3,(H,25,31)
• InChIKey: LXAMGWFSWUWLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.91
• LOG S: -5.0
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.8157222
• LogD (pH = 7.4): 0.9163702
• Log P: 1.4665072
• Molar Refractivity: 141.1827 cm^3
• Polarizability: 49.298965 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.719332
• H Acceptors: 6