ethyl 2-[2-(4-chlorophenyl)morpholin-4-yl]pyridine-3-carboxylate

• ChemBase ID: 841030
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)c(C(=O)OCC)cccn1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-2-23-18(22)15-4-3-9-20-17(15)21-10-11-24-16(12-21)13-5-7-14(19)8-6-13/h3-9,16H,2,10-12H2,1H3
• InChIKey: RSXAQALFXBQLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(4-chlorophenyl)morpholin-4-yl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-[2-(4-chlorophenyl)morpholin-4-yl]pyridine-3-carboxylate
• Synonyms: ethyl 2-[2-(4-chlorophenyl)morpholin-4-yl]nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.921285
• LogD (pH = 7.4): 3.98723
• Log P: 3.9881442
• Molar Refractivity: 93.5792 cm^3
• Polarizability: 35.637894 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -4.74
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5