2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide

• ChemBase ID: 327424
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCN1Cc2c(OC(C1)C)cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C23H26FN3O2/c1-15-13-27(14-17-6-3-4-9-21(17)29-15)11-10-25-22(28)12-19-16(2)26-23-18(19)7-5-8-20(23)24/h3-9,15,26H,10-14H2,1-2H3,(H,25,28)
• InChIKey: DURXDTLAWKARFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
• Synonyms: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4699341
• LogD (pH = 7.4): 3.0309265
• Log P: 3.2992492
• Molar Refractivity: 112.0818 cm^3
• Polarizability: 43.951607 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.26
• LOG S: -4.87
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5