1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol

• ChemBase ID: 864023
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c12c(non1)ccc(c2)CNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1ccc2c(c1)non2)O)CC
• InChI: InChI=1S/C22H30N4O4/c1-4-26(5-2)14-18(27)15-29-21-9-7-17(11-22(21)28-3)13-23-12-16-6-8-19-20(10-16)25-30-24-19/h6-11,18,23,27H,4-5,12-15H2,1-3H3
• InChIKey: FCKFXLJPMZCNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• IUPAC Traditional name: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• Synonyms: 1-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0790825
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8274043
• LogD (pH = 7.4): -0.7599218
• Log P: 2.3926735
• Molar Refractivity: 116.4006 cm^3
• Polarizability: 45.998592 Å^3
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.27
• LOG S: -2.16
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 8