N-cyclopentyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanediamide

• ChemBase ID: 738700
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c12c(OCCCO1)ccc(c2)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCCCO2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H26N2O4/c22-18(8-9-19(23)21-15-4-1-2-5-15)20-13-14-6-7-16-17(12-14)25-11-3-10-24-16/h6-7,12,15H,1-5,8-11,13H2,(H,20,22)(H,21,23)
• InChIKey: SYQUGLBYZKNWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)succinamide
• Synonyms: N-cyclopentyl-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.013477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0872511
• LogD (pH = 7.4): 1.0872512
• Log P: 1.0872512
• Molar Refractivity: 93.8234 cm^3
• Polarizability: 36.598827 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.45