2,4-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 315637
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N2O2S/c1-11-16(22-12(2)19-11)17(20)18-10-13-7-8-21-15-6-4-3-5-14(15)9-13/h3-6,13H,7-10H2,1-2H3,(H,18,20)
• InChIKey: SNNXKJHSDGHWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: 2,4-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2846067
• LogD (pH = 7.4): 2.2846997
• Log P: 2.2847009
• Molar Refractivity: 87.2296 cm^3
• Polarizability: 33.232693 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.04
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3