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

• ChemBase ID: 692717
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O2S/c1-3-19-18-21-12(2)16(24-18)17(22)20-11-13-8-9-23-15-7-5-4-6-14(15)10-13/h4-7,13H,3,8-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: GDONEUDXHZHNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6752803
• LogD (pH = 7.4): 2.6754699
• Log P: 2.6754723
• Molar Refractivity: 97.2046 cm^3
• Polarizability: 36.292202 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.26
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5