N-[2-(1H-indol-3-yl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase ID: 611842
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: C(=O)(N(Cc1cnccc1)CCc1c[nH]c2c1cccc2)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H30N4O/c1-27-14-6-2-3-11-23(27)24(29)28(18-19-8-7-13-25-16-19)15-12-20-17-26-22-10-5-4-9-21(20)22/h4-5,7-10,13,16-17,23,26H,2-3,6,11-12,14-15,18H2,1H3
• InChIKey: MPBIPEKFMLYYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-N-(3-pyridinylmethyl)-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.15535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7573497
• LogD (pH = 7.4): 2.5719995
• Log P: 3.4341505
• Molar Refractivity: 117.0864 cm^3
• Polarizability: 46.536343 Å^3
• Polar Surface Area: 52.23 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: 2.98
• LOG S: -3.29
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6