2-(1-benzothiophen-3-yl)-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 523273
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: c1(csc2c1cccc2)C(N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1csc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C14H15NO3S/c16-14(17)13(15-5-7-18-8-6-15)11-9-19-12-4-2-1-3-10(11)12/h1-4,9,13H,5-8H2,(H,16,17)
• InChIKey: NGXVSBFUQYQQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-3-yl)-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: 1-benzothiophen-3-yl(morpholin-4-yl)acetic acid
• Synonyms: 1-benzothien-3-yl(morpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.599085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6125156
• LogD (pH = 7.4): -0.41026133
• Log P: 0.6453192
• Molar Refractivity: 72.8452 cm^3
• Polarizability: 29.537365 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -6.31
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3