N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 553358
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C24H23N3O4/c1-27(14-23-25-20-8-4-5-9-22(20)30-23)24(28)21-13-19(31-26-21)15-29-18-11-10-16-6-2-3-7-17(16)12-18/h4-5,8-13H,2-3,6-7,14-15H2,1H3
• InChIKey: JTXGKDHEBKUZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.10495
• LogD (pH = 7.4): 4.1049504
• Log P: 4.1049504
• Molar Refractivity: 115.04 cm^3
• Polarizability: 44.518494 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.82
• LOG S: -5.13
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 6