4-methoxy-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)benzamide

• ChemBase ID: 831950
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCc3n(CC1)c(nn3)CCNC(=O)c1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-35-22-10-7-21(8-11-22)28(34)29-15-13-26-30-31-27-14-16-32(17-18-33(26)27)19-24-23-6-4-3-5-20(23)9-12-25(24)36-2/h3-12H,13-19H2,1-2H3,(H,29,34)
• InChIKey: OOVNPVIBGQSUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-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)benzamide
• IUPAC Traditional name: 4-methoxy-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)benzamide
• Synonyms: 4-methoxy-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)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072067
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07284483
• LogD (pH = 7.4): 1.6938624
• Log P: 2.7056272
• Molar Refractivity: 141.3291 cm^3
• Polarizability: 54.347363 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.32
• LOG S: -5.33
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6