2-methoxy-N-(3-methyl-1-{7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

• ChemBase ID: 359815
• Molecular Formular: C24H37N5O2
• Molecular Mass: 427.58288
• Monoisotopic Mass: 427.29472545
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1C)C)C)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C)CC(C)C
• InChI: InChI=1S/C24H37N5O2/c1-16(2)11-21(25-23(30)15-31-6)24-27-26-22-7-8-28(9-10-29(22)24)14-20-13-18(4)17(3)12-19(20)5/h12-13,16,21H,7-11,14-15H2,1-6H3,(H,25,30)
• InChIKey: OFCPAABHZAMDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(3-methyl-1-{7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC Traditional name: 2-methoxy-N-(3-methyl-1-{7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• Synonyms: 2-methoxy-N-{3-methyl-1-[7-(2,4,5-trimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.563198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71055424
• LogD (pH = 7.4): 2.46857
• Log P: 3.1293228
• Molar Refractivity: 126.3271 cm^3
• Polarizability: 47.624935 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: 2.45
• LOG S: -4.34
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6