1-(2-ethoxyethyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 535513
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: N1(C(=O)c2cscc2)CC(C(=O)O)CN(CC1)CCOCC
• Canonical SMILES: CCOCCN1CCN(CC(C1)C(=O)O)C(=O)c1cscc1
• InChI: InChI=1S/C15H22N2O4S/c1-2-21-7-6-16-4-5-17(10-13(9-16)15(19)20)14(18)12-3-8-22-11-12/h3,8,11,13H,2,4-7,9-10H2,1H3,(H,19,20)
• InChIKey: ZQBJWUPIJFDRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxyethyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(2-ethoxyethyl)-4-(3-thienylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7021697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8140959
• LogD (pH = 7.4): -1.8962219
• Log P: -1.812909
• Molar Refractivity: 84.7187 cm^3
• Polarizability: 32.332836 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -1.97
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6