2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide

• ChemBase ID: 597275
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1[nH]c2c(c1CNC(=O)Cc1noc3c1cccc3)CCCCC2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H20N4O2/c23-18(10-15-13-7-4-5-9-17(13)24-22-15)19-11-16-12-6-2-1-3-8-14(12)20-21-16/h4-5,7,9H,1-3,6,8,10-11H2,(H,19,23)(H,20,21)
• InChIKey: JWSUDYKONPXHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5679336
• LogD (pH = 7.4): 2.5680451
• Log P: 2.5680468
• Molar Refractivity: 91.3747 cm^3
• Polarizability: 35.28358 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.37
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4