3-(2-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 795299
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n12c(nnc1CCN(C(=O)CN1C(=O)OCC1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C18H21N5O3/c24-17(13-22-10-11-26-18(22)25)21-7-6-15-19-20-16(23(15)9-8-21)12-14-4-2-1-3-5-14/h1-5H,6-13H2
• InChIKey: VDHXMFPRNXWHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.368454
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.051806796
• LogD (pH = 7.4): -0.051494863
• Log P: -0.051490884
• Molar Refractivity: 95.5144 cm^3
• Polarizability: 35.899864 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.42
• LOG S: -2.15
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4