N-{1-[7-(3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide

• ChemBase ID: 508603
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n12c(nnc1CCN(CC2)CCC(C)C)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CC(CCN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)9-11-25-12-10-19-23-24-21(26(19)14-13-25)17(3)22-20(27)15-28-18-7-5-4-6-8-18/h4-8,16-17H,9-15H2,1-3H3,(H,22,27)
• InChIKey: LBDZWEDVBCFFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{1-[7-(3-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• Synonyms: N-{1-[7-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0161551
• LogD (pH = 7.4): 0.7224521
• Log P: 1.9124186
• Molar Refractivity: 110.8482 cm^3
• Polarizability: 42.321663 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -3.39
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7