N-(1H-1,3-benzodiazol-2-yl)-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide

• ChemBase ID: 500495
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C15H19N5O2/c21-13(9-17-12-7-3-4-8-16-14(12)22)20-15-18-10-5-1-2-6-11(10)19-15/h1-2,5-6,12,17H,3-4,7-9H2,(H,16,22)(H2,18,19,20,21)/t12-/m0/s1
• InChIKey: HJIDGKJOOBJBCF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.559165
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1573949
• LogD (pH = 7.4): 0.3824816
• Log P: 0.6469541
• Molar Refractivity: 82.1299 cm^3
• Polarizability: 32.58502 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.17
• LOG S: -2.4
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 4