N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 595190
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)noc2c1CCCC2
• Canonical SMILES: COCC(N(C(=O)c1noc2c1CCCC2)C)c1ccccn1
• InChI: InChI=1S/C17H21N3O3/c1-20(14(11-22-2)13-8-5-6-10-18-13)17(21)16-12-7-3-4-9-15(12)23-19-16/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3
• InChIKey: SUFSCBOEWVOFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.97889
• LogD (pH = 7.4): 1.9910774
• Log P: 1.9912353
• Molar Refractivity: 86.2358 cm^3
• Polarizability: 32.42243 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -0.53
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5