N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 860876
• Molecular Formular: C17H17N3O2S2
• Molecular Mass: 359.46578
• Monoisotopic Mass: 359.0762188
• SMILES: c1(noc2c1CCCC2)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1noc2c1CCCC2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c1-20(9-11-10-24-16(18-11)14-7-4-8-23-14)17(21)15-12-5-2-3-6-13(12)22-19-15/h4,7-8,10H,2-3,5-6,9H2,1H3
• InChIKey: WCGDZNMPJCKWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5046117
• LogD (pH = 7.4): 3.5046375
• Log P: 3.504638
• Molar Refractivity: 104.8038 cm^3
• Polarizability: 35.698223 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.85
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4