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

• ChemBase ID: 451302
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c1-34-23-11-9-21(10-12-23)27(33)28-15-13-25-29-30-26-14-16-31(17-18-32(25)26)19-22-7-4-6-20-5-2-3-8-24(20)22/h2-12H,13-19H2,1H3,(H,28,33)
• InChIKey: WSPUXSIPTJIHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{2-[7-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• Synonyms: 4-methoxy-N-{2-[7-(1-naphthylmethyl)-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: 15.072066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4184901
• LogD (pH = 7.4): 2.1801958
• Log P: 2.8632984
• Molar Refractivity: 134.8659 cm^3
• Polarizability: 51.84172 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: 2.4
• LOG S: -5.42
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6