N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase ID: 821809
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)c1cc2[nH]ccc2cc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H18N4O2/c1-25-14-4-5-15-17(11-14)23-18(22-15)7-9-21-19(24)13-3-2-12-6-8-20-16(12)10-13/h2-6,8,10-11,20H,7,9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: DGNYJZQTBRIZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1H-indole-6-carboxamide
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74424
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9484476
• LogD (pH = 7.4): 2.3021514
• Log P: 2.3095634
• Molar Refractivity: 95.1323 cm^3
• Polarizability: 38.50017 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.79
• LOG S: -5.13
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5