1-[4-({[2-(4-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 616999
• Molecular Formular: C23H31ClN2O4
• Molecular Mass: 434.95624
• Monoisotopic Mass: 434.19723516
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ccc(Cl)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)Cl)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H31ClN2O4/c1-28-23-14-19(15-25-9-8-18-2-5-20(24)6-3-18)4-7-22(23)30-17-21(27)16-26-10-12-29-13-11-26/h2-7,14,21,25,27H,8-13,15-17H2,1H3
• InChIKey: VCWNFTDKGCMVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-(4-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[2-(4-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[4-({[2-(4-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078634
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2428668
• LogD (pH = 7.4): 0.7818392
• Log P: 3.0032403
• Molar Refractivity: 119.4609 cm^3
• Polarizability: 46.951378 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.24
• LOG S: -2.97
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 10