N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 497154
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C18H22N2O5/c1-11(2)6-13-8-17(25-20-13)18(21)19-10-12-7-15-16(9-14(12)22-3)24-5-4-23-15/h7-9,11H,4-6,10H2,1-3H3,(H,19,21)
• InChIKey: PXYIARVTFOSAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9755356
• LogD (pH = 7.4): 1.9754983
• Log P: 1.9755368
• Molar Refractivity: 91.7538 cm^3
• Polarizability: 34.76669 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -3.42
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6