4-[(2-hydroxyethyl)sulfanyl]-N-[(1r,4r)-4-methoxycyclohexyl]benzamide

• ChemBase ID: 840043
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: C(=O)(N[C@H]1CC[C@@H](CC1)OC)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N[C@@H]1CC[C@H](CC1)OC
• InChI: InChI=1S/C16H23NO3S/c1-20-14-6-4-13(5-7-14)17-16(19)12-2-8-15(9-3-12)21-11-10-18/h2-3,8-9,13-14,18H,4-7,10-11H2,1H3,(H,17,19)/t13-,14-
• InChIKey: XLALTGFSAQPMBF-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)sulfanyl]-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• IUPAC Traditional name: 4-[(2-hydroxyethyl)sulfanyl]-N-[(1r,4r)-4-methoxycyclohexyl]benzamide
• Synonyms: 4-[(2-hydroxyethyl)thio]-N-(trans-4-methoxycyclohexyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7816701
• LogD (pH = 7.4): 1.7816703
• Log P: 1.7816703
• Molar Refractivity: 86.7224 cm^3
• Polarizability: 33.365414 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.08
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6