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

• ChemBase ID: 789996
• Molecular Formular: C21H30N2O4S
• Molecular Mass: 406.5389
• Monoisotopic Mass: 406.19262845
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2occc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCc2ccco2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H30N2O4S/c1-25-21-13-17(14-22-7-6-19-3-2-10-26-19)4-5-20(21)27-16-18(24)15-23-8-11-28-12-9-23/h2-5,10,13,18,22,24H,6-9,11-12,14-16H2,1H3
• InChIKey: ZPHMLZXHPJKCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-(furan-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[2-(furan-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[4-({[2-(2-furyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.078805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5146456
• LogD (pH = 7.4): -0.49491185
• Log P: 1.8104
• Molar Refractivity: 113.443 cm^3
• Polarizability: 44.32535 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.1 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 2
• Log P: 2.44
• LOG S: -2.63