1-(furan-2-ylmethyl)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 607843
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: N1(C(=O)Cc2ncsc2)CC(C(=O)O)CN(Cc2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC(C1)C(=O)O)Cc1ccco1)Cc1ncsc1
• InChI: InChI=1S/C16H19N3O4S/c20-15(6-13-10-24-11-17-13)19-4-3-18(7-12(8-19)16(21)22)9-14-2-1-5-23-14/h1-2,5,10-12H,3-4,6-9H2,(H,21,22)
• InChIKey: NPIPNHYSILBSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(2-furylmethyl)-4-(1,3-thiazol-4-ylacetyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.02
• LOG S: -3.04
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 87.7121 cm^3
• Polarizability: 33.770798 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.2579408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1143923
• LogD (pH = 7.4): -2.259448
• Log P: -2.117052