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

• ChemBase ID: 749712
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCC1CCOc3c(C1)cccc3)c(n2C)C
• InChI: InChI=1S/C22H24N2O3/c1-14-21(18-12-17(25)7-8-19(18)24(14)2)22(26)23-13-15-9-10-27-20-6-4-3-5-16(20)11-15/h3-8,12,15,25H,9-11,13H2,1-2H3,(H,23,26)
• InChIKey: XCVPIXFFVCOGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4574244
• LogD (pH = 7.4): 3.454051
• Log P: 3.4574678
• Molar Refractivity: 106.3187 cm^3
• Polarizability: 41.25055 Å^3
• Polar Surface Area: 63.49 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: 3.67
• LOG S: -4.41
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 3