2-chloro-4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-6-methoxyphenol

• ChemBase ID: 686741
• Molecular Formular: C17H22ClNO3S
• Molecular Mass: 355.87948
• Monoisotopic Mass: 355.10089225
• SMILES: c1(c(cc(cc1OC)CN(Cc1sc(cc1)C)CCCO)Cl)O
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C17H22ClNO3S/c1-12-4-5-14(23-12)11-19(6-3-7-20)10-13-8-15(18)17(21)16(9-13)22-2/h4-5,8-9,20-21H,3,6-7,10-11H2,1-2H3
• InChIKey: HVMORUFVKIKMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-6-methoxyphenol
• IUPAC Traditional name: 2-chloro-4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-6-methoxyphenol
• Synonyms: 2-chloro-4-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9173937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9935913
• LogD (pH = 7.4): 2.70045
• Log P: 3.0446935
• Molar Refractivity: 95.5661 cm^3
• Polarizability: 36.72023 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.43
• LOG S: -3.72
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8