(1S,2R)-N1-(2,1,3-benzoxadiazol-5-ylmethyl)-N2-butylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 602940
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12c(non1)ccc(c2)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H26N4O3/c1-2-3-10-20-18(24)14-6-4-5-7-15(14)19(25)21-12-13-8-9-16-17(11-13)23-26-22-16/h8-9,11,14-15H,2-7,10,12H2,1H3,(H,20,24)(H,21,25)/t14-,15+/m1/s1
• InChIKey: FIMFYNXQDBVMFC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-(2,1,3-benzoxadiazol-5-ylmethyl)-N2-butylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-(2,1,3-benzoxadiazol-5-ylmethyl)-N2-butylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N'-butyl-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3447623
• LogD (pH = 7.4): 2.3447628
• Log P: 2.3447628
• Molar Refractivity: 98.0866 cm^3
• Polarizability: 38.601364 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -3.5
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7