3-chloro-N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide

• ChemBase ID: 388600
• Molecular Formular: C18H21ClN2O3
• Molecular Mass: 348.82394
• Monoisotopic Mass: 348.12407022
• SMILES: C(=O)(c1c(Cl)cncc1)N(Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccncc1Cl)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H21ClN2O3/c1-3-24-15-6-4-14(5-7-15)13-21(10-11-23-2)18(22)16-8-9-20-12-17(16)19/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: ISCPTASHYXDOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide
• IUPAC Traditional name: 3-chloro-N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide
• Synonyms: 3-chloro-N-(4-ethoxybenzyl)-N-(2-methoxyethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5341642
• LogD (pH = 7.4): 2.5342438
• Log P: 2.5342448
• Molar Refractivity: 94.4456 cm^3
• Polarizability: 36.18956 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.35
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8