N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide

• ChemBase ID: 838327
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: C(=O)(c1cc2[nH]ccc2cc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O2/c23-20(17-6-5-15-7-9-21-18(15)12-17)22-13-14-8-10-24-19-4-2-1-3-16(19)11-14/h1-7,9,12,14,21H,8,10-11,13H2,(H,22,23)
• InChIKey: AXSHQLLNNCWSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
• Synonyms: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3377955
• LogD (pH = 7.4): 3.3377957
• Log P: 3.3377957
• Molar Refractivity: 94.2914 cm^3
• Polarizability: 37.138687 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.55
• LOG S: -4.57
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3