N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 730306
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12c(non1)ccc(c2)CN(C(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-22(11-14-6-7-16-17(10-14)21-26-20-16)19(24)13-23-8-9-25-18-5-3-2-4-15(18)12-23/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: UANHVYYLLINFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8025081
• LogD (pH = 7.4): 1.7342782
• Log P: 1.778335
• Molar Refractivity: 97.4845 cm^3
• Polarizability: 38.13052 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.78
• LOG S: -4.14
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4