N'1-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 635008
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2c(OC)cccc2)nccc1)C(=O)N
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H19N3O4/c1-24-13-6-2-3-7-14(13)25-15-12(5-4-10-20-15)11-21-17(23)18(8-9-18)16(19)22/h2-7,10H,8-9,11H2,1H3,(H2,19,22)(H,21,23)
• InChIKey: RRPZCLRPTXYFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3577657
• LogD (pH = 7.4): 1.3578217
• Log P: 1.3578224
• Molar Refractivity: 90.2754 cm^3
• Polarizability: 35.044064 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -2.59
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 6