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

• ChemBase ID: 595912
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC1CNCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CC1CNCC1
• InChI: InChI=1S/C19H22ClN3O2/c20-16-1-2-17(22-10-16)14-7-15-12-23(11-13-3-4-21-9-13)5-6-25-19(15)18(24)8-14/h1-2,7-8,10,13,21,24H,3-6,9,11-12H2
• InChIKey: IDHGMCGPJAVBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.450805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.905777
• LogD (pH = 7.4): -0.512269
• Log P: 1.2480075
• Molar Refractivity: 98.7625 cm^3
• Polarizability: 39.85945 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -2.3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 3