2-[4-(2,3,4-trimethoxybenzoyl)morpholin-3-yl]acetic acid

• ChemBase ID: 686045
• Molecular Formular: C16H21NO7
• Molecular Mass: 339.34044
• Monoisotopic Mass: 339.13180202
• SMILES: c1(C(=O)N2C(CC(=O)O)COCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C16H21NO7/c1-21-12-5-4-11(14(22-2)15(12)23-3)16(20)17-6-7-24-9-10(17)8-13(18)19/h4-5,10H,6-9H2,1-3H3,(H,18,19)
• InChIKey: ZSMWGHJBYNDFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3,4-trimethoxybenzoyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(2,3,4-trimethoxybenzoyl)morpholin-3-yl]acetic acid
• Synonyms: [4-(2,3,4-trimethoxybenzoyl)-3-morpholinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4380922
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6966244
• LogD (pH = 7.4): -3.0384824
• Log P: 0.35448712
• Molar Refractivity: 83.8481 cm^3
• Polarizability: 32.40448 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.64
• LOG S: -2.22
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 6