methyl 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)acetate

• ChemBase ID: 418652
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12n(cnc2)CCCN(C1)Cc1c(OCC(=O)OC)cccc1
• Canonical SMILES: COC(=O)COc1ccccc1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H21N3O3/c1-22-17(21)12-23-16-6-3-2-5-14(16)10-19-7-4-8-20-13-18-9-15(20)11-19/h2-3,5-6,9,13H,4,7-8,10-12H2,1H3
• InChIKey: KTADYWDZYIGBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)acetate
• IUPAC Traditional name: methyl 2-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)acetate
• Synonyms: methyl [2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)phenoxy]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.63686776
• LogD (pH = 7.4): 0.73670185
• Log P: 1.0189638
• Molar Refractivity: 87.1556 cm^3
• Polarizability: 33.627857 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.36
• LOG S: -0.8
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6