N-[(5-chloro-1H-indol-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 536785
• Molecular Formular: C20H14ClF2N3O3
• Molecular Mass: 417.7932664
• Monoisotopic Mass: 417.06917544
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H14ClF2N3O3/c21-12-4-5-17-11(6-12)7-13(25-17)9-24-20(27)18-8-14(29-26-18)10-28-19-15(22)2-1-3-16(19)23/h1-8,25H,9-10H2,(H,24,27)
• InChIKey: BWLCPAVZFWMVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.224163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9174457
• LogD (pH = 7.4): 3.91744
• Log P: 3.9174457
• Molar Refractivity: 102.8706 cm^3
• Polarizability: 39.20689 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.25
• LOG S: -6.9
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 6