2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-benzoxazole

• ChemBase ID: 836653
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nn2c(c1)CN(c1nc3c(o1)cccc3)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1nc2c(o1)cccc2)N1CCOCC1
• InChI: InChI=1S/C19H21N5O3/c25-18(22-8-10-26-11-9-22)16-12-14-13-23(6-3-7-24(14)21-16)19-20-15-4-1-2-5-17(15)27-19/h1-2,4-5,12H,3,6-11,13H2
• InChIKey: IKWLWRRCKSXDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-benzoxazole
• Synonyms: 5-(1,3-benzoxazol-2-yl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.11031 Å^3
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5382665
• LogD (pH = 7.4): 1.5382706
• Log P: 1.5382707
• Molar Refractivity: 110.4892 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -3.03