2-[methyl(prop-2-yn-1-yl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 707432
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(C(c1ccc(OC(C)C)cc1)N(CC#C)C)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(=O)O)N(CC#C)C)C
• InChI: InChI=1S/C15H19NO3/c1-5-10-16(4)14(15(17)18)12-6-8-13(9-7-12)19-11(2)3/h1,6-9,11,14H,10H2,2-4H3,(H,17,18)
• InChIKey: VJVJNTOCIRMXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(prop-2-yn-1-yl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: (4-isopropoxyphenyl)[methyl(prop-2-yn-1-yl)amino]acetic acid
• Synonyms: (4-isopropoxyphenyl)[methyl(prop-2-yn-1-yl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9221761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04992861
• LogD (pH = 7.4): -0.55005205
• Log P: -0.04143703
• Molar Refractivity: 73.6414 cm^3
• Polarizability: 28.511663 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.42
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7