2-{ethyl[3-(morpholin-4-yl)propyl]amino}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase ID: 828066
• Molecular Formular: C19H30N2O4
• Molecular Mass: 350.4525
• Monoisotopic Mass: 350.22055745
• SMILES: c1(C(C(=O)O)N(CCCN2CCOCC2)CC)c(ccc(c1)C)OC
• Canonical SMILES: CCN(C(c1cc(C)ccc1OC)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C19H30N2O4/c1-4-21(9-5-8-20-10-12-25-13-11-20)18(19(22)23)16-14-15(2)6-7-17(16)24-3/h6-7,14,18H,4-5,8-13H2,1-3H3,(H,22,23)
• InChIKey: CAPXISYOLOAPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{ethyl[3-(morpholin-4-yl)propyl]amino}-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC Traditional name: {ethyl[3-(morpholin-4-yl)propyl]amino}(2-methoxy-5-methylphenyl)acetic acid
• Synonyms: [ethyl(3-morpholin-4-ylpropyl)amino](2-methoxy-5-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5759836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9848527
• LogD (pH = 7.4): -0.5642852
• Log P: -0.56547165
• Molar Refractivity: 98.6426 cm^3
• Polarizability: 38.392685 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -4.94
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 9