2-[(3-chlorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 655404
• Molecular Formular: C20H18ClN5O2
• Molecular Mass: 395.84222
• Monoisotopic Mass: 395.11490252
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nnc([nH]1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C20H18ClN5O2/c1-12-23-18(26-25-12)7-8-22-20(27)14-5-6-16-17(11-14)28-19(24-16)10-13-3-2-4-15(21)9-13/h2-6,9,11H,7-8,10H2,1H3,(H,22,27)(H,23,25,26)
• InChIKey: YXYNTALHFVPNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0334632
• LogD (pH = 7.4): 2.0342023
• Log P: 2.0344265
• Molar Refractivity: 106.9163 cm^3
• Polarizability: 40.8662 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -6.35
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6