N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 591080
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H22N2O3/c1-4-22-15-9-21-8-14(15)19-17(20)16-11(3)12-7-10(2)5-6-13(12)18-16/h5-7,14-15,18H,4,8-9H2,1-3H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: XPKHONMICCEZQS-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-3,5-dimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7755995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.304034
• LogD (pH = 7.4): 2.304034
• Log P: 2.3040342
• Molar Refractivity: 85.2865 cm^3
• Polarizability: 33.599663 Å^3
• Polar Surface Area: 63.35 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: 2.69
• LOG S: -3.7
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4