1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 840969
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: N1(C(=O)CCc2sccc2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C19H23NO3S/c1-22-16-5-2-4-15(12-16)13-17-14-20(9-10-23-17)19(21)8-7-18-6-3-11-24-18/h2-6,11-12,17H,7-10,13-14H2,1H3
• InChIKey: GJUDRLCYVCDFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-3-(thiophen-2-yl)propan-1-one
• Synonyms: 2-(3-methoxybenzyl)-4-[3-(2-thienyl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3055832
• LogD (pH = 7.4): 3.3055832
• Log P: 3.3055832
• Molar Refractivity: 95.2016 cm^3
• Polarizability: 36.997547 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -3.78
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5