(3S)-3-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}azepan-2-one

• ChemBase ID: 611864
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(noc1c1cnc(N[C@@H]2C(=O)NCCCC2)cc1)C1CC1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C16H19N5O2/c22-15-12(3-1-2-8-17-15)19-13-7-6-11(9-18-13)16-20-14(21-23-16)10-4-5-10/h6-7,9-10,12H,1-5,8H2,(H,17,22)(H,18,19)/t12-/m0/s1
• InChIKey: QAXUTRLCXWCLAC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}azepan-2-one
• Synonyms: (3S)-3-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8617249
• LogD (pH = 7.4): 1.9578923
• Log P: 1.959275
• Molar Refractivity: 96.8405 cm^3
• Polarizability: 32.233448 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -3.17
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4