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

• ChemBase ID: 583280
• Molecular Formular: C23H39N3O3
• Molecular Mass: 405.57406
• Monoisotopic Mass: 405.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC(=C)C)CC)OC)O)CCN(CCC1)C
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC)CC(=C)C
• InChI: InChI=1S/C23H39N3O3/c1-6-25(15-19(2)3)16-20-8-9-22(28-5)23(14-20)29-18-21(27)17-26-11-7-10-24(4)12-13-26/h8-9,14,21,27H,2,6-7,10-13,15-18H2,1,3-5H3
• InChIKey: SVHKOSAESZOIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078858
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.207089
• LogD (pH = 7.4): -0.8787529
• Log P: 2.226108
• Molar Refractivity: 120.6175 cm^3
• Polarizability: 47.22296 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -0.49
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 9