N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase ID: 845155
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H23N3O2/c1-12-8-9-16-15(10-12)13(2)19(21-16)20(24)23(3)11-17-14-6-4-5-7-18(14)25-22-17/h8-10,21H,4-7,11H2,1-3H3
• InChIKey: YAUFNBFEGOBXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
• Synonyms: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7036815
• LogD (pH = 7.4): 3.7036822
• Log P: 3.7036824
• Molar Refractivity: 99.0223 cm^3
• Polarizability: 37.633324 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.56
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3