N'1-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 564374
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: C1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)(CC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H19N3O3/c1-24-14-4-2-12(3-5-14)15(13-6-10-20-11-7-13)21-17(23)18(8-9-18)16(19)22/h2-7,10-11,15H,8-9H2,1H3,(H2,19,22)(H,21,23)
• InChIKey: YJZVYCVKJHRVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.542463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94103336
• LogD (pH = 7.4): 1.0457524
• Log P: 1.0473179
• Molar Refractivity: 88.0039 cm^3
• Polarizability: 34.279827 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.45
• LOG S: -1.2
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6