methyl 3-(1H-indole-2-amido)azepane-1-carboxylate

• ChemBase ID: 729056
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NC1CN(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-23-17(22)20-9-5-4-7-13(11-20)18-16(21)15-10-12-6-2-3-8-14(12)19-15/h2-3,6,8,10,13,19H,4-5,7,9,11H2,1H3,(H,18,21)
• InChIKey: BVKNUPNSVXIRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indole-2-amido)azepane-1-carboxylate
• IUPAC Traditional name: methyl 3-(1H-indole-2-amido)azepane-1-carboxylate
• Synonyms: methyl 3-[(1H-indol-2-ylcarbonyl)amino]azepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.363716
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8412883
• LogD (pH = 7.4): 1.8412844
• Log P: 1.8412884
• Molar Refractivity: 86.7232 cm^3
• Polarizability: 34.27338 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.51
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3