1-[(2E)-but-2-en-1-yl]-4-(4-carbamoyl-1,3-thiazol-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 517315
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)O)CN(CC1)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCN(CC(C1)C(=O)O)c1scc(n1)C(=O)N
• InChI: InChI=1S/C14H20N4O3S/c1-2-3-4-17-5-6-18(8-10(7-17)13(20)21)14-16-11(9-22-14)12(15)19/h2-3,9-10H,4-8H2,1H3,(H2,15,19)(H,20,21)/b3-2+
• InChIKey: XSMVDKZBHKLSME-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-but-2-en-1-yl]-4-(4-carbamoyl-1,3-thiazol-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-but-2-en-1-yl]-4-(4-carbamoyl-1,3-thiazol-2-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-4-[(2E)-but-2-en-1-yl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.550114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4132241
• LogD (pH = 7.4): -1.4860655
• Log P: -1.4128335
• Molar Refractivity: 85.6019 cm^3
• Polarizability: 31.672945 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -2.66
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 5