N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 497646
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1c([nH]c2c1cc(C(=O)NCCN1c3c(CC1)cccc3)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-13-21-16-7-6-15(12-17(16)22-13)19(24)20-9-11-23-10-8-14-4-2-3-5-18(14)23/h2-7,12H,8-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: CJXRRLLTDVTWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1095905
• LogD (pH = 7.4): 2.4010937
• Log P: 2.4065382
• Molar Refractivity: 95.2115 cm^3
• Polarizability: 36.545734 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.17
• LOG S: -3.39
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4