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

• ChemBase ID: 766491
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1nc2c(n1CCCNC(=O)c1cc3oc(nc3cc1)C1CCCCC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c29-22(24-13-6-14-28-20-10-5-4-9-18(20)26-27-28)17-11-12-19-21(15-17)30-23(25-19)16-7-2-1-3-8-16/h4-5,9-12,15-16H,1-3,6-8,13-14H2,(H,24,29)
• InChIKey: WVINHLMQHPNUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9441342
• LogD (pH = 7.4): 3.9441416
• Log P: 3.9441419
• Molar Refractivity: 124.5116 cm^3
• Polarizability: 45.4677 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.57
• LOG S: -6.85
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6