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

• ChemBase ID: 352148
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCC3)cc1)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H29N5O2/c1-3-15(2)21(27)22-13-20-24-23-19-6-8-25(9-10-26(19)20)14-16-4-5-18-17(12-16)7-11-28-18/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: PCPMUOBKONUHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4098835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88856703
• LogD (pH = 7.4): 0.8664851
• Log P: 1.5106138
• Molar Refractivity: 110.1578 cm^3
• Polarizability: 41.514004 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -3.27
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5