(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase ID: 696982
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c12c(OCCCO1)ccc(c2)CNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H25NO3/c1-16(2)15-25-19-6-3-5-17(11-19)13-22-14-18-7-8-20-21(12-18)24-10-4-9-23-20/h3,5-8,11-12,22H,1,4,9-10,13-15H2,2H3
• InChIKey: VUNNLPPYVUXESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC Traditional name: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• Synonyms: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl){3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7133068
• LogD (pH = 7.4): 2.3059943
• Log P: 3.6460998
• Molar Refractivity: 99.6493 cm^3
• Polarizability: 39.087784 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -3.95
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7