N-(butan-2-yl)-3-(carbamoylmethoxy)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 582966
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)OCC(=O)N)Cc1ccncc1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-14(2)22(12-15-7-9-21-10-8-15)19(24)16-5-4-6-17(11-16)25-13-18(20)23/h4-11,14H,3,12-13H2,1-2H3,(H2,20,23)
• InChIKey: FAAKGRVLJFFFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-(carbamoylmethoxy)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-(carbamoylmethoxy)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)benzamide
• Synonyms: 3-(2-amino-2-oxoethoxy)-N-(sec-butyl)-N-(pyridin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.025249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.477716
• LogD (pH = 7.4): 1.5856942
• Log P: 1.5873138
• Molar Refractivity: 95.4469 cm^3
• Polarizability: 36.631363 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -1.57
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 8