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

• ChemBase ID: 331873
• Molecular Formular: C30H33N5O2
• Molecular Mass: 495.61532
• Monoisotopic Mass: 495.26342532
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H33N5O2/c1-37-26-14-12-25(13-15-26)30(36)31-18-16-28-32-33-29-17-19-34(20-21-35(28)29)22-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-22H2,1H3,(H,31,36)
• InChIKey: KOMHNLWPERBZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3501728
• LogD (pH = 7.4): 1.8046235
• Log P: 3.6612597
• Molar Refractivity: 147.7373 cm^3
• Polarizability: 55.690884 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -6.3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8