1-[benzyl(methyl)amino]-3-(4-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 731758
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: N(CC(COc1ccc(CN(CC=C)CC=C)cc1)O)(Cc1ccccc1)C
• Canonical SMILES: C=CCN(Cc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O)CC=C
• InChI: InChI=1S/C24H32N2O2/c1-4-15-26(16-5-2)18-22-11-13-24(14-12-22)28-20-23(27)19-25(3)17-21-9-7-6-8-10-21/h4-14,23,27H,1-2,15-20H2,3H3
• InChIKey: BRHHNBGIJOYTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-(4-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-(4-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-{4-[(diallylamino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1682963
• LogD (pH = 7.4): 2.3457947
• Log P: 4.3322535
• Molar Refractivity: 117.9835 cm^3
• Polarizability: 45.944576 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.57
• LOG S: -2.76
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 13