3,6-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 826815
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c12c(onc2C)nc(cc1C(=O)NCc1c2c(sc1)CCCC2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCc1csc2c1CCCC2)C
• InChI: InChI=1S/C18H19N3O2S/c1-10-7-14(16-11(2)21-23-18(16)20-10)17(22)19-8-12-9-24-15-6-4-3-5-13(12)15/h7,9H,3-6,8H2,1-2H3,(H,19,22)
• InChIKey: WHNSLNCUVUYXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• Synonyms: 3,6-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)isoxazolo[5,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9331224
• LogD (pH = 7.4): 2.933124
• Log P: 2.933124
• Molar Refractivity: 93.9202 cm^3
• Polarizability: 35.21946 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -4.69
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3