4-(3-chlorothiophene-2-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase ID: 863205
• Molecular Formular: C17H18ClNO3S
• Molecular Mass: 351.84772
• Monoisotopic Mass: 351.06959212
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)c(ccs1)Cl
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H18ClNO3S/c1-21-13-4-2-3-12(9-13)10-14-11-19(6-7-22-14)17(20)16-15(18)5-8-23-16/h2-5,8-9,14H,6-7,10-11H2,1H3
• InChIKey: HCERKCDWASDCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorothiophene-2-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC Traditional name: 4-(3-chlorothiophene-2-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine
• Synonyms: 4-[(3-chloro-2-thienyl)carbonyl]-2-(3-methoxybenzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.484894
• LogD (pH = 7.4): 3.484894
• Log P: 3.484894
• Molar Refractivity: 91.2 cm^3
• Polarizability: 35.060173 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.22
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3