(1s,4s)-4-[4-(1,4-oxazepane-4-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase ID: 691995
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CCCOCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCOCCC1
• InChI: InChI=1S/C14H23N5O2/c15-11-2-4-12(5-3-11)19-10-13(16-17-19)14(20)18-6-1-8-21-9-7-18/h10-12H,1-9,15H2/t11-,12+
• InChIKey: IBZDKTPPZJEACV-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[4-(1,4-oxazepane-4-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-[4-(1,4-oxazepane-4-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• Synonyms: cis-4-[4-(1,4-oxazepan-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1767004
• LogD (pH = 7.4): -2.8899481
• Log P: -0.14879772
• Molar Refractivity: 90.0993 cm^3
• Polarizability: 30.091372 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.92
• LOG S: -1.01
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 2