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

• ChemBase ID: 336253
• Molecular Formular: C23H33N5O4
• Molecular Mass: 443.53922
• Monoisotopic Mass: 443.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCCO3)cc1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2)CC(C)C
• InChI: InChI=1S/C23H33N5O4/c1-16(2)12-18(24-22(29)15-30-3)23-26-25-21-6-7-27(8-9-28(21)23)14-17-4-5-19-20(13-17)32-11-10-31-19/h4-5,13,16,18H,6-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: FBBCZNZOAJZECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.450321
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2165631
• LogD (pH = 7.4): 0.52368087
• Log P: 1.1021912
• Molar Refractivity: 122.1609 cm^3
• Polarizability: 46.671715 Å^3
• Polar Surface Area: 90.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 1
• Log P: 0.98
• LOG S: -2.94
• Polar Surface Area: 90.74 Å^2