2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase ID: 762357
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)Cn2c(=O)oc3c2cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H21N3O3/c1-12-8-15(20-16(9-12)13(2)14(3)23-20)10-22-19(25)11-24-17-6-4-5-7-18(17)27-21(24)26/h4-9,23H,10-11H2,1-3H3,(H,22,25)
• InChIKey: AYRVAFXMTMSVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• Synonyms: 2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1400487
• LogD (pH = 7.4): 3.1400487
• Log P: 3.1400487
• Molar Refractivity: 103.1148 cm^3
• Polarizability: 40.118282 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.62
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 4