1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 542026
• Molecular Formular: C18H30N2O3S
• Molecular Mass: 354.5074
• Monoisotopic Mass: 354.19771383
• SMILES: c1(c(ccc(c1)OC)CNCCSC)OCC(CN1CCCC1)O
• Canonical SMILES: CSCCNCc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C18H30N2O3S/c1-22-17-6-5-15(12-19-7-10-24-2)18(11-17)23-14-16(21)13-20-8-3-4-9-20/h5-6,11,16,19,21H,3-4,7-10,12-14H2,1-2H3
• InChIKey: LDUKQTDZAJYZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[5-methoxy-2-({[2-(methylthio)ethyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.0478026
• Log P: 1.8027283
• Molar Refractivity: 100.8809 cm^3
• Polarizability: 39.77885 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.079119
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.277379

供应商提供(Chembridge)

• Log P: 2.23
• LOG S: -1.93
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 2