2-[N-cycloheptyl-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid

• ChemBase ID: 523700
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CC(=O)O)C1CCCCCC1
• Canonical SMILES: OC(=O)CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C1CCCCCC1
• InChI: InChI=1S/C21H28N2O3/c1-13-10-14(2)19-17(11-13)15(3)20(22-19)21(26)23(12-18(24)25)16-8-6-4-5-7-9-16/h10-11,16,22H,4-9,12H2,1-3H3,(H,24,25)
• InChIKey: PEKAFDIICQUMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-cycloheptyl-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid
• IUPAC Traditional name: [N-cycloheptyl-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid
• Synonyms: N-cycloheptyl-N-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.216564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2490647
• LogD (pH = 7.4): 1.529969
• Log P: 4.5520883
• Molar Refractivity: 102.7172 cm^3
• Polarizability: 40.015385 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.63
• LOG S: -4.9
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4