N-(2,2-dimethyloxan-4-yl)-4-(1-methyl-1H-indol-3-yl)butanamide

• ChemBase ID: 227269
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)NC1CC(OCC1)(C)C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H28N2O2/c1-20(2)13-16(11-12-24-20)21-19(23)10-6-7-15-14-22(3)18-9-5-4-8-17(15)18/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3,(H,21,23)
• InChIKey: SNCAKUHASCJIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-4-(1-methyl-1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-4-(1-methylindol-3-yl)butanamide

Database IDs

• PubChem SID: 164283179
• PubChem CID: 71754399

CALCULATED PROPERTIES

• Acid pKa: 16.05205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8976386
• LogD (pH = 7.4): 2.8976407
• Log P: 2.8976407
• Molar Refractivity: 96.8022 cm^3
• Polarizability: 38.74014 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds