5-fluoro-N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 400354
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)NCCN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCNC(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H24FN3O3/c1-14-12-26(13-15-3-5-18(28-2)11-21(15)29-14)8-7-24-22(27)20-10-16-9-17(23)4-6-19(16)25-20/h3-6,9-11,14,25H,7-8,12-13H2,1-2H3,(H,24,27)
• InChIKey: CMMPGXVOVKAYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1H-indole-2-carboxamide
• Synonyms: 5-fluoro-N-[2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.440892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5569509
• LogD (pH = 7.4): 2.7831979
• Log P: 2.8818524
• Molar Refractivity: 109.2214 cm^3
• Polarizability: 42.65333 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 4.29
• LOG S: -4.71