1-(5-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase ID: 581369
• Molecular Formular: C23H37N3O3
• Molecular Mass: 403.55818
• Monoisotopic Mass: 403.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC=C)CC=C)OC)O)CCN(CCC1)C
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC)CC=C
• InChI: InChI=1S/C23H37N3O3/c1-5-10-25(11-6-2)17-20-8-9-22(28-4)23(16-20)29-19-21(27)18-26-13-7-12-24(3)14-15-26/h5-6,8-9,16,21,27H,1-2,7,10-15,17-19H2,3-4H3
• InChIKey: MNOHXWIDQACZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(5-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• Synonyms: 1-{5-[(diallylamino)methyl]-2-methoxyphenoxy}-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078856
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3609216
• LogD (pH = 7.4): 0.03332381
• Log P: 2.3571887
• Molar Refractivity: 120.7496 cm^3
• Polarizability: 46.984432 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -0.8
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11