1-(1H-imidazol-2-ylmethyl)-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 573672
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: N1(C(=O)Cc2sccc2)CC(C(=O)O)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCN(CC(C1)C(=O)O)Cc1[nH]ccn1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O3S/c21-15(8-13-2-1-7-24-13)20-6-5-19(9-12(10-20)16(22)23)11-14-17-3-4-18-14/h1-4,7,12H,5-6,8-11H2,(H,17,18)(H,22,23)
• InChIKey: VFNCMQUZBSKMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-(2-thienylacetyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2427883
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2325908
• LogD (pH = 7.4): -2.0448208
• Log P: -1.1891576
• Molar Refractivity: 89.6565 cm^3
• Polarizability: 34.55679 Å^3
• Polar Surface Area: 89.53 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: 0.62
• LOG S: -2.27
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5