2-(2H-1,3-benzodioxol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase ID: 421717
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(CNC(=O)Cc2cc3c(OCO3)cc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H23N3O4/c24-20(11-15-3-4-18-19(10-15)27-14-26-18)22-13-17(16-2-1-5-21-12-16)23-6-8-25-9-7-23/h1-5,10,12,17H,6-9,11,13-14H2,(H,22,24)
• InChIKey: YBEZVIRCHFWEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032047
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6346415
• LogD (pH = 7.4): 1.0099988
• Log P: 1.0176729
• Molar Refractivity: 99.0709 cm^3
• Polarizability: 38.926327 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.0
• LOG S: -1.9
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6