N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 442720
• Molecular Formular: C17H15N7O2
• Molecular Mass: 349.3467
• Monoisotopic Mass: 349.12872276
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2cc3c(non3)cc2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H15N7O2/c1-23(10-11-3-8-14-15(9-11)21-26-20-14)17(25)13-6-4-12(5-7-13)16-18-22-24(2)19-16/h3-9H,10H2,1-2H3
• InChIKey: DEMUSERXCXYSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(2-methyl-2H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6844323
• LogD (pH = 7.4): 2.6844323
• Log P: 2.6844323
• Molar Refractivity: 118.1974 cm^3
• Polarizability: 36.181324 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.3
• LOG S: -2.86
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4