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

• ChemBase ID: 368290
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n12c(nnc1CCN(C/C(=C/C)/C)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C)\C
• InChI: InChI=1S/C21H29N5O2/c1-4-16(2)14-25-11-10-19-23-24-21(26(19)13-12-25)17(3)22-20(27)15-28-18-8-6-5-7-9-18/h4-9,17H,10-15H2,1-3H3,(H,22,27)/b16-4+
• InChIKey: JUUDCXQXHXBDND-AYSLTRBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2E)-2-methylbut-2-en-1-yl]-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-[(2E)-2-methylbut-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-(1-{7-[(2E)-2-methyl-2-buten-1-yl]-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: 12.524047
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57777053
• LogD (pH = 7.4): 1.1440535
• Log P: 1.6627465
• Molar Refractivity: 111.5442 cm^3
• Polarizability: 42.079216 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -3.33
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7