7-(5-chloropyridin-2-yl)-4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 391796
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC1CC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CC1CC1
• InChI: InChI=1S/C18H19ClN2O2/c19-15-3-4-16(20-9-15)13-7-14-11-21(10-12-1-2-12)5-6-23-18(14)17(22)8-13/h3-4,7-9,12,22H,1-2,5-6,10-11H2
• InChIKey: UTWOAZPSYOCFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloropyridin-2-yl)-4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(5-chloropyridin-2-yl)-4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(5-chloropyridin-2-yl)-4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.469298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2079186
• LogD (pH = 7.4): 2.9334567
• Log P: 3.3236969
• Molar Refractivity: 90.4299 cm^3
• Polarizability: 36.490402 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -2.97
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3