4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)benzene-1,2-diol

• ChemBase ID: 340027
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(CN(C2CC2)Cc2cc(c(cc2)O)O)c(ccs1)C
• Canonical SMILES: Oc1ccc(cc1O)CN(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H19NO2S/c1-11-6-7-20-16(11)10-17(13-3-4-13)9-12-2-5-14(18)15(19)8-12/h2,5-8,13,18-19H,3-4,9-10H2,1H3
• InChIKey: QFYPXJMTMMCUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)benzene-1,2-diol
• IUPAC Traditional name: 4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)benzene-1,2-diol
• Synonyms: 4-({cyclopropyl[(3-methyl-2-thienyl)methyl]amino}methyl)benzene-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.311103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2135473
• LogD (pH = 7.4): 2.978421
• Log P: 3.650138
• Molar Refractivity: 82.3174 cm^3
• Polarizability: 31.539099 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -2.29
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5