N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 702549
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H24N2O3/c1-22(13-17-16-7-3-5-9-19(16)25-21-17)20(23)15-10-11-24-18-8-4-2-6-14(18)12-15/h2,4,6,8,15H,3,5,7,9-13H2,1H3
• InChIKey: NTJOKEUETNJKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9945915
• LogD (pH = 7.4): 2.9945927
• Log P: 2.9945927
• Molar Refractivity: 95.9344 cm^3
• Polarizability: 36.43571 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -4.2
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3