2-(2-methoxyethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 483834
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: n1c2c(sc1CNC(=O)c1cc3oc(nc3cc1)CCOC)CCCC2
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H21N3O3S/c1-24-9-8-17-21-13-7-6-12(10-15(13)25-17)19(23)20-11-18-22-14-4-2-3-5-16(14)26-18/h6-7,10H,2-5,8-9,11H2,1H3,(H,20,23)
• InChIKey: NFLKJJMTUIHLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4947658
• LogD (pH = 7.4): 2.4951744
• Log P: 2.4951797
• Molar Refractivity: 98.4362 cm^3
• Polarizability: 38.503 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -5.2
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5