3-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 443762
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: C(=O)(N(C(C(C)C)C)Cc1occc1)c1c(Cl)cncc1
• Canonical SMILES: CC(C(N(C(=O)c1ccncc1Cl)Cc1ccco1)C)C
• InChI: InChI=1S/C16H19ClN2O2/c1-11(2)12(3)19(10-13-5-4-8-21-13)16(20)14-6-7-18-9-15(14)17/h4-9,11-12H,10H2,1-3H3
• InChIKey: IYBHQQVNNLUQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 3-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)pyridine-4-carboxamide
• Synonyms: 3-chloro-N-(1,2-dimethylpropyl)-N-(2-furylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.103129
• LogD (pH = 7.4): 3.1032073
• Log P: 3.1032085
• Molar Refractivity: 82.7442 cm^3
• Polarizability: 31.687447 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.33
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5