5-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 682278
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)[C@@H](C=CC[C@H]1CC=C)CC=C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc2c(c1)nc[nH]2)CC=C
• InChI: InChI=1S/C19H21N3O/c1-3-6-15-8-5-9-16(7-4-2)22(15)19(23)14-10-11-17-18(12-14)21-13-20-17/h3-5,8,10-13,15-16H,1-2,6-7,9H2,(H,20,21)/t15-,16-/m1/s1
• InChIKey: JYJUGPBKXZOMHT-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 5-{[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2678664
• LogD (pH = 7.4): 3.3598373
• Log P: 3.3612046
• Molar Refractivity: 94.1207 cm^3
• Polarizability: 36.322372 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.77
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5