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

• ChemBase ID: 516251
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CN1C(=O)CCCCC1)C
• Canonical SMILES: CN(C(=O)CN1CCCCCC1=O)Cc1noc2c1CCCC2
• InChI: InChI=1S/C17H25N3O3/c1-19(11-14-13-7-4-5-8-15(13)23-18-14)17(22)12-20-10-6-2-3-9-16(20)21/h2-12H2,1H3
• InChIKey: PZIADTGLURFLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.4492
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0384341
• LogD (pH = 7.4): 1.0384352
• Log P: 1.0384352
• Molar Refractivity: 87.1029 cm^3
• Polarizability: 32.93999 Å^3
• Polar Surface Area: 66.65 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: 1.33
• LOG S: -2.67
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4