N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-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: 392948
• Molecular Formular: C23H26ClN5O3
• Molecular Mass: 455.93724
• Monoisotopic Mass: 455.1724174
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/Cl)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C23H26ClN5O3/c1-31-16-19-7-8-20(32-19)23(30)25-14-22-27-26-21-9-10-28(11-12-29(21)22)15-18(24)13-17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3,(H,25,30)/b18-13-
• InChIKey: UWDUGNWOUOBWEW-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-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-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-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-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-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: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57351863
• LogD (pH = 7.4): 1.4584817
• Log P: 1.4971836
• Molar Refractivity: 126.1234 cm^3
• Polarizability: 46.59881 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.26
• LOG S: -4.6
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7