2-benzyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 527736
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1csc(n1)Cc1ccccc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H21N3O2S/c1-23(12-16-15-9-5-6-10-18(15)25-22-16)20(24)17-13-26-19(21-17)11-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3
• InChIKey: VZNFCNXCUQIAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.660122
• LogD (pH = 7.4): 3.660124
• Log P: 3.660124
• Molar Refractivity: 101.9749 cm^3
• Polarizability: 38.06395 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -3.89
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5