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

• ChemBase ID: 467456
• Molecular Formular: C24H28ClN5O3
• Molecular Mass: 469.96382
• Monoisotopic Mass: 469.18806746
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN5O3/c25-18-5-3-17(4-6-18)20-8-7-19(33-20)16-29-12-10-23-28-27-22(30(23)14-13-29)9-11-26-24(31)21-2-1-15-32-21/h3-8,21H,1-2,9-16H2,(H,26,31)
• InChIKey: HNJGROFQBNJDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
• Synonyms: N-[2-(7-{[5-(4-chlorophenyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6964255
• LogD (pH = 7.4): 1.0750699
• Log P: 1.8524686
• Molar Refractivity: 127.2311 cm^3
• Polarizability: 49.457195 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.71
• LOG S: -4.81
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7