2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase ID: 682759
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CSC)Cc1ncccc1
• Canonical SMILES: CSCC(=O)N(C1CCCc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C19H22N2OS/c1-23-14-19(22)21(13-16-9-4-5-12-20-16)18-11-6-8-15-7-2-3-10-17(15)18/h2-5,7,9-10,12,18H,6,8,11,13-14H2,1H3
• InChIKey: OOPHFUUHKGKWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• Synonyms: 2-(methylthio)-N-(2-pyridinylmethyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3145182
• LogD (pH = 7.4): 3.33195
• Log P: 3.332177
• Molar Refractivity: 95.4674 cm^3
• Polarizability: 37.224728 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -3.28
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4