N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 542909
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12n(nc(c1)CNC(=O)c1cc3oc(nc3cc1)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-12-21-17-5-4-14(8-18(17)27-12)19(26)20-10-15-9-16-11-23(13(2)25)6-3-7-24(16)22-15/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,26)
• InChIKey: NSBHKRHORSTVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27225575
• LogD (pH = 7.4): -0.2722219
• Log P: -0.27222142
• Molar Refractivity: 109.7205 cm^3
• Polarizability: 38.210068 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.17
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 3