N-[(3S,4R)-4-methoxyoxolan-3-yl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 475192
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-12-9-13-5-3-4-6-15(13)19(12)8-7-17(20)18-14-10-22-11-16(14)21-2/h3-6,9,14,16H,7-8,10-11H2,1-2H3,(H,18,20)/t14-,16-/m0/s1
• InChIKey: BEXZOBOBNQTGID-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-methoxyoxolan-3-yl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[(3S,4R)-4-methoxyoxolan-3-yl]-3-(2-methylindol-1-yl)propanamide
• Synonyms: N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-3-(2-methyl-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4810328
• LogD (pH = 7.4): 1.4810326
• Log P: 1.4810328
• Molar Refractivity: 84.1522 cm^3
• Polarizability: 33.885777 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.9
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5