2-{4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 617426
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C15H26N6O2/c16-4-8-21-12-14(17-18-21)15(22)20-7-3-9-23-13(11-20)10-19-5-1-2-6-19/h12-13H,1-11,16H2
• InChIKey: AKCNDTNLYBQQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.6770477
• LogD (pH = 7.4): -4.1059055
• Log P: -0.76724267
• Molar Refractivity: 98.9382 cm^3
• Polarizability: 33.45319 Å^3
• Polar Surface Area: 89.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.16
• LOG S: -1.02
• Polar Surface Area: 89.51 Å^2
• Rotatable Bonds: 5