N-(butan-2-yl)-3-(N-methylmethanesulfonamido)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 620946
• Molecular Formular: C15H25N3O3S
• Molecular Mass: 327.4423
• Monoisotopic Mass: 327.16166268
• SMILES: S(=O)(=O)(N(CCC(=O)N(Cc1cnccc1)C(CC)C)C)C
• Canonical SMILES: CCC(N(C(=O)CCN(S(=O)(=O)C)C)Cc1cccnc1)C
• InChI: InChI=1S/C15H25N3O3S/c1-5-13(2)18(12-14-7-6-9-16-11-14)15(19)8-10-17(3)22(4,20)21/h6-7,9,11,13H,5,8,10,12H2,1-4H3
• InChIKey: OIHBKWFIVWAHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-(N-methylmethanesulfonamido)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(N-methylmethanesulfonamido)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)propanamide
• Synonyms: N-(sec-butyl)-3-[methyl(methylsulfonyl)amino]-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0020496126
• LogD (pH = 7.4): 0.069204755
• Log P: 0.07021424
• Molar Refractivity: 86.407 cm^3
• Polarizability: 34.385136 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -1.22
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 7