2-cyclopropyl-N-[3-(1H-indazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 563238
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(nc2c(o1)cc(C(=O)NCCCn1ncc3c1cccc3)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(15-8-9-17-19(12-15)27-21(24-17)14-6-7-14)22-10-3-11-25-18-5-2-1-4-16(18)13-23-25/h1-2,4-5,8-9,12-14H,3,6-7,10-11H2,(H,22,26)
• InChIKey: BGUJEOROIYHZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[3-(1H-indazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[3-(indazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[3-(1H-indazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6054442
• LogD (pH = 7.4): 2.6054611
• Log P: 2.6054614
• Molar Refractivity: 112.7236 cm^3
• Polarizability: 40.817825 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -6.09
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6