N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-hydroxyethyl)-3-(naphthalen-2-yl)prop-2-ynamide

• ChemBase ID: 744621
• Molecular Formular: C19H19NO4S
• Molecular Mass: 357.42346
• Monoisotopic Mass: 357.10347909
• SMILES: S1(=O)(=O)CC(N(C(=O)C#Cc2cc3c(cc2)cccc3)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)C(=O)C#Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H19NO4S/c21-11-10-20(18-9-12-25(23,24)14-18)19(22)8-6-15-5-7-16-3-1-2-4-17(16)13-15/h1-5,7,13,18,21H,9-12,14H2
• InChIKey: NDPLEHLTZXAQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-3-(naphthalen-2-yl)prop-2-ynamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-3-(naphthalen-2-yl)prop-2-ynamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-3-(2-naphthyl)-2-propynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8720716
• LogD (pH = 7.4): 0.8720717
• Log P: 0.8720717
• Molar Refractivity: 93.3574 cm^3
• Polarizability: 38.56405 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -3.38
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5