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

• ChemBase ID: 397243
• Molecular Formular: C23H31N5O2S
• Molecular Mass: 441.58954
• Monoisotopic Mass: 441.21984626
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)CC(C)C
• InChI: InChI=1S/C23H31N5O2S/c1-16(2)12-19(24-22(29)15-30-3)23-26-25-21-8-9-27(10-11-28(21)23)14-18-13-17-6-4-5-7-20(17)31-18/h4-7,13,16,19H,8-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: FZRQALSPJZOYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(1-benzothiophen-2-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-(1-benzothiophen-2-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-(1-benzothien-2-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

• Acid pKa: 12.629657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25861886
• LogD (pH = 7.4): 1.4965179
• Log P: 2.597523
• Molar Refractivity: 124.3277 cm^3
• Polarizability: 48.496357 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: 2.32
• LOG S: -4.05
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6