2-{ethyl[3-(morpholin-4-yl)propyl]amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 672195
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: C(=O)(C(c1ccc(OC(C)C)cc1)N(CCCN1CCOCC1)CC)O
• Canonical SMILES: CCN(C(c1ccc(cc1)OC(C)C)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C20H32N2O4/c1-4-22(11-5-10-21-12-14-25-15-13-21)19(20(23)24)17-6-8-18(9-7-17)26-16(2)3/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,23,24)
• InChIKey: KSUJCXLPZIBZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{ethyl[3-(morpholin-4-yl)propyl]amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: {ethyl[3-(morpholin-4-yl)propyl]amino}(4-isopropoxyphenyl)acetic acid
• Synonyms: [ethyl(3-morpholin-4-ylpropyl)amino](4-isopropoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5745928
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75113976
• LogD (pH = 7.4): -0.30413628
• Log P: -0.2988088
• Molar Refractivity: 102.7688 cm^3
• Polarizability: 40.30892 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -5.33
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 10