N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase ID: 430086
• Molecular Formular: C29H28N2O5S
• Molecular Mass: 516.60802
• Monoisotopic Mass: 516.17189301
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCc2cc3c(OCO3)cc2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C29H28N2O5S/c32-29(30-15-20-5-7-26-27(13-20)36-19-35-26)17-34-25-8-6-21(14-22(25)16-31-9-11-33-12-10-31)24-18-37-28-4-2-1-3-23(24)28/h1-8,13-14,18H,9-12,15-17,19H2,(H,30,32)
• InChIKey: JTGWDVUAIJRQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078756
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2551098
• LogD (pH = 7.4): 4.251543
• Log P: 4.3041444
• Molar Refractivity: 141.7977 cm^3
• Polarizability: 57.5987 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.95
• LOG S: -4.65
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 8