3-(furan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)propanoic acid

• ChemBase ID: 602350
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NC(C(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cc2c(s1)CCCC2)Cc1ccco1
• InChI: InChI=1S/C16H17NO4S/c18-15(14-8-10-4-1-2-6-13(10)22-14)17-12(16(19)20)9-11-5-3-7-21-11/h3,5,7-8,12H,1-2,4,6,9H2,(H,17,18)(H,19,20)
• InChIKey: YCOLDUAMOFNIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)propanoic acid
• Synonyms: 3-(2-furyl)-N-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7892363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3671632
• LogD (pH = 7.4): -0.1875367
• Log P: 3.0797563
• Molar Refractivity: 82.0421 cm^3
• Polarizability: 30.901787 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -4.12
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5