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

• ChemBase ID: 731857
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H27N3O/c1-15-14-16-8-5-6-9-17(16)22(15)13-11-20-19(23)18-10-4-3-7-12-21(18)2/h5-6,8-9,14,18H,3-4,7,10-13H2,1-2H3,(H,20,23)
• InChIKey: OOLZKOMBVFRIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26785907
• LogD (pH = 7.4): 2.0419588
• Log P: 2.9154975
• Molar Refractivity: 94.5018 cm^3
• Polarizability: 37.757343 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -4.16
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4