(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 789770
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N(Cc1cc2c(OCCCO2)cc1)(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H26N2O2/c1-16(2)13-22(15-18-6-3-4-9-21-18)14-17-7-8-19-20(12-17)24-11-5-10-23-19/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3
• InChIKey: XDXQTDTWAFPGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(2-methylpropyl)(pyridin-2-ylmethyl)amine
• Synonyms: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)isobutyl(pyridin-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0316113
• LogD (pH = 7.4): 2.7647154
• Log P: 3.3203106
• Molar Refractivity: 96.1012 cm^3
• Polarizability: 37.75404 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.79
• LOG S: -2.51
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6