(1r,4r)-4-{[(2-methyl-1-benzofuran-5-yl)formamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 706578
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c12cc(oc1ccc(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)c2)C
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H21NO4/c1-11-8-15-9-14(6-7-16(15)23-11)17(20)19-10-12-2-4-13(5-3-12)18(21)22/h6-9,12-13H,2-5,10H2,1H3,(H,19,20)(H,21,22)/t12-,13-
• InChIKey: GVIQJAFSMUWMTF-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2-methyl-1-benzofuran-5-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[(2-methyl-1-benzofuran-5-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• Synonyms: trans-4-({[(2-methyl-1-benzofuran-5-yl)carbonyl]amino}methyl)cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.051942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2835864
• LogD (pH = 7.4): -0.38525322
• Log P: 2.7432747
• Molar Refractivity: 86.0088 cm^3
• Polarizability: 33.818348 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -3.85
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4