7-(3-chlorophenyl)-4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 515431
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(c2cc(ncn2)C(C)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C22H22ClN3O2/c1-14(2)19-11-21(25-13-24-19)26-6-7-28-22-17(12-26)8-16(10-20(22)27)15-4-3-5-18(23)9-15/h3-5,8-11,13-14,27H,6-7,12H2,1-2H3
• InChIKey: UDBIOYFWTURRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(6-isopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(6-isopropylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.139696
• LogD (pH = 7.4): 5.461372
• Log P: 5.470111
• Molar Refractivity: 112.286 cm^3
• Polarizability: 43.59119 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -5.62
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3