2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-yl}acetic acid

• ChemBase ID: 625118
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1c(onc1C)c1cnc(N2CC(CC(=O)O)CNCC2)cc1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C15H19N5O3/c1-10-18-15(23-19-10)12-2-3-13(17-8-12)20-5-4-16-7-11(9-20)6-14(21)22/h2-3,8,11,16H,4-7,9H2,1H3,(H,21,22)
• InChIKey: FSIGRPMGJYTJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-yl}acetic acid
• IUPAC Traditional name: {1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-yl}acetic acid
• Synonyms: {1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4-diazepan-6-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0379567
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5971464
• LogD (pH = 7.4): -1.5867409
• Log P: -1.5860021
• Molar Refractivity: 95.2889 cm^3
• Polarizability: 31.97365 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.53
• LOG S: -4.04
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 4