N'-cycloheptyl-N-(2-hydroxy-3-phenylpropyl)butanediamide

• ChemBase ID: 553469
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(NC1CCCCCC1)CCC(=O)NCC(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)CNC(=O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C20H30N2O3/c23-18(14-16-8-4-3-5-9-16)15-21-19(24)12-13-20(25)22-17-10-6-1-2-7-11-17/h3-5,8-9,17-18,23H,1-2,6-7,10-15H2,(H,21,24)(H,22,25)
• InChIKey: MEHDBMOGHKUVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-(2-hydroxy-3-phenylpropyl)butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-(2-hydroxy-3-phenylpropyl)succinamide
• Synonyms: N-cycloheptyl-N'-(2-hydroxy-3-phenylpropyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711496
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0616224
• LogD (pH = 7.4): 2.0616224
• Log P: 2.0616226
• Molar Refractivity: 97.9201 cm^3
• Polarizability: 38.416904 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.7
• LOG S: -4.03
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8