2-(3-chloro-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 838610
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O3/c20-17-10-15(3-4-18(17)23)11-19(24)22(13-16-2-1-9-25-16)12-14-5-7-21-8-6-14/h3-8,10,16,23H,1-2,9,11-13H2
• InChIKey: RAXPDYDWEVZMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: 2-(3-chloro-4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9337845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3660817
• LogD (pH = 7.4): 2.3649576
• Log P: 2.4772727
• Molar Refractivity: 96.4773 cm^3
• Polarizability: 37.428932 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -0.94
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6