7-chloro-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 411355
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: n12c(nc(cc1N1Cc3c(OCC1)ccc(c3)Cl)C)cc(n2)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C17H17ClN4O/c1-11-8-17(22-16(19-11)7-12(2)20-22)21-5-6-23-15-4-3-14(18)9-13(15)10-21/h3-4,7-9H,5-6,10H2,1-2H3
• InChIKey: KMDIHADADKTCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1119924
• LogD (pH = 7.4): 3.1123648
• Log P: 3.1123693
• Molar Refractivity: 100.5501 cm^3
• Polarizability: 33.981125 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.49
• LOG S: -4.58
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 1