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

• ChemBase ID: 359918
• Molecular Formular: C26H31N5O4
• Molecular Mass: 477.55544
• Monoisotopic Mass: 477.2376045
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3CCNC(=O)c2ccc(cc2C)C)cc2c1OCO2
• InChI: InChI=1S/C26H31N5O4/c1-17-4-5-20(18(2)12-17)26(32)27-8-6-23-28-29-24-7-9-30(10-11-31(23)24)15-19-13-21(33-3)25-22(14-19)34-16-35-25/h4-5,12-14H,6-11,15-16H2,1-3H3,(H,27,32)
• InChIKey: ZYAWVHNLTJONLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.561927
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.26270792
• LogD (pH = 7.4): 1.9899447
• Log P: 2.523898
• Molar Refractivity: 134.265 cm^3
• Polarizability: 50.343403 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.24
• LOG S: -4.76
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6