3-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 391040
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c12cc(ccc1OCCCO2)C(NCCC(=O)NCc1occc1)C
• Canonical SMILES: O=C(NCc1ccco1)CCNC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C19H24N2O4/c1-14(15-5-6-17-18(12-15)25-11-3-10-24-17)20-8-7-19(22)21-13-16-4-2-9-23-16/h2,4-6,9,12,14,20H,3,7-8,10-11,13H2,1H3,(H,21,22)
• InChIKey: HSFJDYZPMPVBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.386253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5868354
• LogD (pH = 7.4): -0.09535487
• Log P: 1.4377112
• Molar Refractivity: 94.054 cm^3
• Polarizability: 36.72342 Å^3
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.36
• LOG S: -3.73
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 7