3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2H-chromen-2-one

• ChemBase ID: 523921
• Molecular Formular: C23H20N4O3
• Molecular Mass: 400.4299
• Monoisotopic Mass: 400.15354052
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: O=c1oc2ccccc2cc1C(=O)N1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C23H20N4O3/c28-22(18-15-17-8-4-5-9-19(17)30-23(18)29)26-11-10-20-24-25-21(27(20)13-12-26)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2
• InChIKey: ZVBINSQCRQJCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}chromen-2-one
• Synonyms: 3-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9759825
• LogD (pH = 7.4): 1.9762945
• Log P: 1.9762986
• Molar Refractivity: 113.1388 cm^3
• Polarizability: 42.2741 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.75
• LOG S: -4.39
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 3