N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase ID: 788736
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H19N3O2S/c1-10-16-11(9-21-10)7-15(19)18(2)8-13-12-5-3-4-6-14(12)20-17-13/h9H,3-8H2,1-2H3
• InChIKey: WANVHZYQMXETRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• Synonyms: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8045914
• LogD (pH = 7.4): 1.8059326
• Log P: 1.8059497
• Molar Refractivity: 81.3044 cm^3
• Polarizability: 30.552998 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: 1.2
• LOG S: -2.45
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4