2-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 469728
• Molecular Formular: C17H20ClNO2S
• Molecular Mass: 337.8642
• Monoisotopic Mass: 337.09032757
• SMILES: C(=O)(c1c(c(ccc1)C)Cl)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1Cl)C)Cc1cscc1)CO
• InChI: InChI=1S/C17H20ClNO2S/c1-3-14(10-20)19(9-13-7-8-22-11-13)17(21)15-6-4-5-12(2)16(15)18/h4-8,11,14,20H,3,9-10H2,1-2H3
• InChIKey: IQSUIXDYYOTRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(1-hydroxybutan-2-yl)-3-methyl-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 2-chloro-N-[1-(hydroxymethyl)propyl]-3-methyl-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.142615
• LogD (pH = 7.4): 4.142615
• Log P: 4.142615
• Molar Refractivity: 91.7293 cm^3
• Polarizability: 34.89488 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.11
• LOG S: -5.17
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6