7-methoxy-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 316796
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: C1(C(=O)N(Cc2nocc2)C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C16H18N2O4/c1-18(9-13-5-6-22-17-13)16(19)12-7-11-3-4-14(20-2)8-15(11)21-10-12/h3-6,8,12H,7,9-10H2,1-2H3
• InChIKey: GCOJRBBAOFOHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 7-methoxy-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(isoxazol-3-ylmethyl)-7-methoxy-N-methylchromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3319123
• LogD (pH = 7.4): 1.3319124
• Log P: 1.3319124
• Molar Refractivity: 80.1289 cm^3
• Polarizability: 30.666134 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.67
• LOG S: -1.98
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4