N'-cycloheptyl-N-(1H-indol-4-ylmethyl)butanediamide

• ChemBase ID: 510245
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c12c([nH]cc1)cccc2CNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NCc1cccc2c1cc[nH]2)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C20H27N3O2/c24-19(10-11-20(25)23-16-7-3-1-2-4-8-16)22-14-15-6-5-9-18-17(15)12-13-21-18/h5-6,9,12-13,16,21H,1-4,7-8,10-11,14H2,(H,22,24)(H,23,25)
• InChIKey: QNLNNYDIPADOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-(1H-indol-4-ylmethyl)butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-(1H-indol-4-ylmethyl)succinamide
• Synonyms: N-cycloheptyl-N'-(1H-indol-4-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484657
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5020583
• LogD (pH = 7.4): 2.5020583
• Log P: 2.5020583
• Molar Refractivity: 98.2891 cm^3
• Polarizability: 39.321297 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.05
• LOG S: -4.29
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6