2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(2-methylpropyl)acetamide

• ChemBase ID: 316164
• Molecular Formular: C25H30N2O3S
• Molecular Mass: 438.5823
• Monoisotopic Mass: 438.19771383
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCC(C)C)cc1
• Canonical SMILES: CC(CNC(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2)C
• InChI: InChI=1S/C25H30N2O3S/c1-18(2)14-26-25(28)16-30-23-8-7-19(13-20(23)15-27-9-11-29-12-10-27)22-17-31-24-6-4-3-5-21(22)24/h3-8,13,17-18H,9-12,14-16H2,1-2H3,(H,26,28)
• InChIKey: FIXYHYMYDSOVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(2-methylpropyl)acetamide
• Synonyms: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-isobutylacetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 125.1624 cm^3
• Polarizability: 51.0978 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.404911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1517062
• LogD (pH = 7.4): 4.1481395
• Log P: 4.200741

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.96
• LOG S: -4.54