N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 784643
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c12c(non1)ccc(c2)CN(C1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H23N3O3/c1-20(12-13-2-3-15-16(10-13)19-23-18-15)14-4-7-22-17(11-14)5-8-21-9-6-17/h2-3,10,14H,4-9,11-12H2,1H3
• InChIKey: PTZWNBWAEKQUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)1,9-dioxaspiro[5.5]undec-4-yl(methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2471163
• LogD (pH = 7.4): -0.8882059
• Log P: 1.1108062
• Molar Refractivity: 87.5181 cm^3
• Polarizability: 34.677353 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.96
• LOG S: -2.78
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 3