[5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase ID: 456246
• Molecular Formular: C18H25NO2S
• Molecular Mass: 319.4616
• Monoisotopic Mass: 319.16060005
• SMILES: s1c(ccc1C)CN(Cc1cc(c(OC(C)C)cc1)CO)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H25NO2S/c1-13(2)21-18-8-6-15(9-16(18)12-20)10-19(4)11-17-7-5-14(3)22-17/h5-9,13,20H,10-12H2,1-4H3
• InChIKey: XHZJCCMVOFVBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC Traditional name: [2-isopropoxy-5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)phenyl]methanol
• Synonyms: [2-isopropoxy-5-({methyl[(5-methyl-2-thienyl)methyl]amino}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1343492
• LogD (pH = 7.4): 2.8772316
• Log P: 4.04622
• Molar Refractivity: 93.606 cm^3
• Polarizability: 36.03509 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -3.6
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7