3-chloro-N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase ID: 317366
• Molecular Formular: C18H22ClNO3S
• Molecular Mass: 367.89018
• Monoisotopic Mass: 367.10089225
• SMILES: C(=O)(N(Cc1sc(cc1)C)C(CO)CC)c1cc(cc(c1)OC)Cl
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N(C(CO)CC)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22ClNO3S/c1-4-15(11-21)20(10-17-6-5-12(2)24-17)18(22)13-7-14(19)9-16(8-13)23-3/h5-9,15,21H,4,10-11H2,1-3H3
• InChIKey: OLEFJRASHWFTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-chloro-N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide
• Synonyms: 3-chloro-N-[1-(hydroxymethyl)propyl]-5-methoxy-N-[(5-methyl-2-thienyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.249822
• LogD (pH = 7.4): 4.249822
• Log P: 4.249822
• Molar Refractivity: 97.9917 cm^3
• Polarizability: 37.42067 Å^3
• Polar Surface Area: 49.77 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: 4.29
• LOG S: -5.55
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7