2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 340510
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1n[nH]c3c1CCCC3)C)cc2)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H22N4O2/c1-24(11-17-14-4-2-3-5-15(14)22-23-17)20(25)13-8-9-16-18(10-13)26-19(21-16)12-6-7-12/h8-10,12H,2-7,11H2,1H3,(H,22,23)
• InChIKey: ZHDZYGNJWKOQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.421097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8470805
• LogD (pH = 7.4): 2.8471942
• Log P: 2.8471956
• Molar Refractivity: 98.7263 cm^3
• Polarizability: 37.938866 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -5.08