N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 455585
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N(Cc1c(OC)cccc1)CC=C)c2
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)Cc1ccccc1OC
• InChI: InChI=1S/C19H19N3O3/c1-3-10-22(12-14-6-4-5-7-17(14)25-2)18(23)13-8-9-15-16(11-13)21-19(24)20-15/h3-9,11H,1,10,12H2,2H3,(H2,20,21,24)
• InChIKey: QOZFVQSEZDCSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• Synonyms: N-allyl-N-(2-methoxybenzyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.510262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7414534
• LogD (pH = 7.4): 2.7414503
• Log P: 2.7414534
• Molar Refractivity: 99.1051 cm^3
• Polarizability: 35.828594 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -4.31
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 6