N-(2-methylpropyl)-4-(methylsulfanyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 572849
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: N(C(=O)c1ccc(SC)cc1)(Cc1ncccc1)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C18H22N2OS/c1-14(2)12-20(13-16-6-4-5-11-19-16)18(21)15-7-9-17(22-3)10-8-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: SITCSIHGZKMKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-4-(methylsulfanyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(2-methylpropyl)-4-(methylsulfanyl)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-isobutyl-4-(methylthio)-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7143574
• LogD (pH = 7.4): 3.7318037
• Log P: 3.732031
• Molar Refractivity: 93.3664 cm^3
• Polarizability: 35.953945 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.42
• LOG S: -3.11
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6