N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 707471
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H22N4O3/c23-18(20-13-2-4-16-17(11-13)25-9-8-24-16)5-3-14-10-15-12-19-6-1-7-22(15)21-14/h2,4,10-11,19H,1,3,5-9,12H2,(H,20,23)
• InChIKey: CLDOMRWJKRXFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283768
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.224278
• LogD (pH = 7.4): -0.6028519
• Log P: 0.67155796
• Molar Refractivity: 105.7028 cm^3
• Polarizability: 35.85752 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.35
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 4