5-{[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 421608
• Molecular Formular: C20H22N4O5
• Molecular Mass: 398.41248
• Monoisotopic Mass: 398.15901982
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NCCN1Cc2c(OC(C1)C)cc(cc2)OC)[O-]
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCNC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C20H22N4O5/c1-13-11-23(12-15-3-5-16(27-2)10-19(15)28-13)8-7-21-20(25)14-4-6-18-17(9-14)22-29-24(18)26/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: NPOJECXOARNNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072726
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5753783
• LogD (pH = 7.4): 0.5569952
• Log P: 0.633
• Molar Refractivity: 127.9203 cm^3
• Polarizability: 40.95325 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.52
• LOG S: -3.1
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 4