7-(3-chlorophenyl)-4-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 675132
• Molecular Formular: C22H21ClN2O2
• Molecular Mass: 380.86734
• Monoisotopic Mass: 380.1291556
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCc1ncccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCc1ccccn1
• InChI: InChI=1S/C22H21ClN2O2/c23-19-5-3-4-16(13-19)17-12-18-15-25(9-7-20-6-1-2-8-24-20)10-11-27-22(18)21(26)14-17/h1-6,8,12-14,26H,7,9-11,15H2
• InChIKey: VQQRPKOVKKDQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-[2-(pyridin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(2-pyridin-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2122097
• LogD (pH = 7.4): 3.9071817
• Log P: 4.249318
• Molar Refractivity: 107.6497 cm^3
• Polarizability: 43.049366 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -2.61
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4