3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 543515
• Molecular Formular: C16H17ClN2O2S
• Molecular Mass: 336.83638
• Monoisotopic Mass: 336.06992647
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(ccs1)Cl
• Canonical SMILES: Clc1ccsc1C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C16H17ClN2O2S/c17-14-6-9-22-15(14)16(20)19(11-13-5-3-8-21-13)10-12-4-1-2-7-18-12/h1-2,4,6-7,9,13H,3,5,8,10-11H2
• InChIKey: KRCUNBKKYAWISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: 3-chloro-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7773545
• LogD (pH = 7.4): 2.7947986
• Log P: 2.7950258
• Molar Refractivity: 86.8127 cm^3
• Polarizability: 33.48382 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -2.54
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5