N-cyclopentyl-N'-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)butanediamide

• ChemBase ID: 496611
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)CCCO2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H26N2O3/c22-18(9-10-19(23)21-16-5-1-2-6-16)20-13-14-7-8-17-15(12-14)4-3-11-24-17/h7-8,12,16H,1-6,9-11,13H2,(H,20,22)(H,21,23)
• InChIKey: JFIOLAZAIKWQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)succinamide
• Synonyms: N-cyclopentyl-N'-(3,4-dihydro-2H-chromen-6-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8409448
• LogD (pH = 7.4): 1.8409448
• Log P: 1.8409448
• Molar Refractivity: 92.3744 cm^3
• Polarizability: 35.82794 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.66
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6