5-methoxy-1-methyl-N-(2-oxoazepan-3-yl)-1H-indole-2-carboxamide

• ChemBase ID: 503555
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C17H21N3O3/c1-20-14-7-6-12(23-2)9-11(14)10-15(20)17(22)19-13-5-3-4-8-18-16(13)21/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: SFUJISLNEOLZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-(2-oxoazepan-3-yl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-(2-oxoazepan-3-yl)indole-2-carboxamide
• Synonyms: 5-methoxy-1-methyl-N-(2-oxo-3-azepanyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.995879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0893692
• LogD (pH = 7.4): 1.0893692
• Log P: 1.0893693
• Molar Refractivity: 87.0478 cm^3
• Polarizability: 34.17613 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.24
• LOG S: -2.6
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3