1-(3,6-dimethyl-1-benzofuran-2-amido)cyclopentane-1-carboxylic acid

• ChemBase ID: 743866
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C17H19NO4/c1-10-5-6-12-11(2)14(22-13(12)9-10)15(19)18-17(16(20)21)7-3-4-8-17/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: ZCNISOOWSSRDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-amido)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]amino}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1772103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8740845
• LogD (pH = 7.4): 0.16552879
• Log P: 3.214362
• Molar Refractivity: 81.3717 cm^3
• Polarizability: 31.911476 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -4.16
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3