4-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-oxazepan-6-ol

• ChemBase ID: 675368
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(O)COCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C14H23N5O3/c15-10-1-3-11(4-2-10)19-8-13(16-17-19)14(21)18-5-6-22-9-12(20)7-18/h8,10-12,20H,1-7,9,15H2/t10-,11+,12?
• InChIKey: UTQZXMZOULBWLK-FOSCPWQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-1,4-oxazepan-6-ol
• Synonyms: 4-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0784025
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8669949
• LogD (pH = 7.4): -3.5802422
• Log P: -0.8390924
• Molar Refractivity: 91.1964 cm^3
• Polarizability: 30.755705 Å^3
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.95
• LOG S: -0.25
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 2