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

• ChemBase ID: 358279
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)c1cc2nc[nH]c2cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)nc[nH]2)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H19N3O2/c1-3-9-22(12-14-5-4-6-16(10-14)24-2)19(23)15-7-8-17-18(11-15)21-13-20-17/h3-8,10-11,13H,1,9,12H2,2H3,(H,20,21)
• InChIKey: LZAFQXOWVBDLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.761778
• LogD (pH = 7.4): 2.8541737
• Log P: 2.8555481
• Molar Refractivity: 94.0788 cm^3
• Polarizability: 36.727165 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.31
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6