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

• ChemBase ID: 461498
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1oc3c(c1)cccc3)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2)NC(=O)C)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)12-19(23-16(3)28)22-25-24-21-8-9-26(10-11-27(21)22)14-18-13-17-6-4-5-7-20(17)29-18/h4-7,13,15,19H,8-12,14H2,1-3H3,(H,23,28)
• InChIKey: BVKVWGBPPNKGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.04385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7307928
• LogD (pH = 7.4): 1.0419484
• Log P: 1.8423047
• Molar Refractivity: 113.4687 cm^3
• Polarizability: 44.173866 Å^3
• Polar Surface Area: 76.19 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: 1.73
• LOG S: -4.05
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5