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

• ChemBase ID: 439236
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCc3n(CC1)c(nn3)CCNC(=O)c1ccc(cc1)C)cccc2
• InChI: InChI=1S/C28H31N5O2/c1-20-7-9-22(10-8-20)28(34)29-15-13-26-30-31-27-14-16-32(17-18-33(26)27)19-24-23-6-4-3-5-21(23)11-12-25(24)35-2/h3-12H,13-19H2,1-2H3,(H,29,34)
• InChIKey: JDRXSWZCWRHUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5982478
• LogD (pH = 7.4): 2.3649552
• Log P: 3.37672
• Molar Refractivity: 139.9071 cm^3
• Polarizability: 53.60777 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: 2.62
• LOG S: -6.05
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6