4-(1H-indol-2-ylmethyl)-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 520228
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cc2c([nH]1)cccc2)c1ccccn1
• InChI: InChI=1S/C23H21N3O2/c27-22-13-17(20-6-3-4-8-24-20)11-18-14-26(9-10-28-23(18)22)15-19-12-16-5-1-2-7-21(16)25-19/h1-8,11-13,25,27H,9-10,14-15H2
• InChIKey: DBDLFIFDBLITNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-2-ylmethyl)-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(1H-indol-2-ylmethyl)-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(1H-indol-2-ylmethyl)-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.485377
• LogD (pH = 7.4): 3.736135
• Log P: 3.8405206
• Molar Refractivity: 109.2597 cm^3
• Polarizability: 44.710945 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -4.5
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3