N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 508864
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O3/c21-18(17-14-7-3-4-8-15(14)23-20-17)19-11-16-13-6-2-1-5-12(13)9-10-22-16/h1-2,5-6,16H,3-4,7-11H2,(H,19,21)
• InChIKey: QLGOCLNUAVOFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.469347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7914588
• LogD (pH = 7.4): 2.7914557
• Log P: 2.7914588
• Molar Refractivity: 87.2527 cm^3
• Polarizability: 32.496338 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.44
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3