N-(1-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

• ChemBase ID: 502806
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1c(OC)cccc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H33N5O2/c1-21(28-26(33)15-14-22-9-4-3-5-10-22)27-30-29-25-16-18-31(19-20-32(25)27)17-8-12-23-11-6-7-13-24(23)34-2/h3-13,21H,14-20H2,1-2H3,(H,28,33)/b12-8+
• InChIKey: XXEWGWZQXQRBLC-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(1-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• Synonyms: N-(1-{7-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.220541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5654244
• LogD (pH = 7.4): 3.038497
• Log P: 3.240223
• Molar Refractivity: 137.1812 cm^3
• Polarizability: 51.749996 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: 2.34
• LOG S: -5.5
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8