2-[(3-chlorophenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 720149
• Molecular Formular: C22H18ClN3O2
• Molecular Mass: 391.85022
• Monoisotopic Mass: 391.10875451
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1ncccc1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1oc2c(n1)ccc(c2)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H18ClN3O2/c1-26(14-18-7-2-3-10-24-18)22(27)16-8-9-19-20(13-16)28-21(25-19)12-15-5-4-6-17(23)11-15/h2-11,13H,12,14H2,1H3
• InChIKey: XKADNCDNRCIXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-methyl-N-(2-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7498903
• LogD (pH = 7.4): 3.767352
• Log P: 3.7675796
• Molar Refractivity: 107.4958 cm^3
• Polarizability: 42.248882 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -5.57
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5