3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

• ChemBase ID: 550860
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H21N3O3/c1-25(14-19-9-10-23-28-19)13-15-3-2-4-17(11-15)22(27)24-18-6-7-20-16(12-18)5-8-21(20)26/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,24,27)
• InChIKey: MLJJCEXDFUAMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide
• IUPAC Traditional name: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(1-oxo-2,3-dihydroinden-5-yl)benzamide
• Synonyms: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.541553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4652976
• LogD (pH = 7.4): 2.7595615
• Log P: 2.8788571
• Molar Refractivity: 109.734 cm^3
• Polarizability: 40.40095 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.0
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6