N-[(5-chloro-1H-indol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 703757
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H19ClN4O3/c19-13-1-2-16-12(7-13)8-14(21-16)10-20-18(24)17-9-15(26-22-17)11-23-3-5-25-6-4-23/h1-2,7-9,21H,3-6,10-11H2,(H,20,24)
• InChIKey: NMKREEBWJZVORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.260236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6172695
• LogD (pH = 7.4): 1.7855029
• Log P: 1.7881362
• Molar Refractivity: 98.9792 cm^3
• Polarizability: 38.372375 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.8
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5