3,4,7-trimethyl-N-(2-oxoazepan-3-yl)-1H-indole-2-carboxamide

• ChemBase ID: 477285
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C18H23N3O2/c1-10-7-8-11(2)15-14(10)12(3)16(21-15)18(23)20-13-6-4-5-9-19-17(13)22/h7-8,13,21H,4-6,9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: SAISRKCFTHVHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-N-(2-oxoazepan-3-yl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,4,7-trimethyl-N-(2-oxoazepan-3-yl)-1H-indole-2-carboxamide
• Synonyms: 3,4,7-trimethyl-N-(2-oxo-3-azepanyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030348
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5636287
• LogD (pH = 7.4): 2.5636284
• Log P: 2.5636287
• Molar Refractivity: 90.8115 cm^3
• Polarizability: 35.18995 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.21
• LOG S: -3.37
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 2