2-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-(dimethylamino)propan-2-ol

• ChemBase ID: 600148
• Molecular Formular: C24H29ClN4O2
• Molecular Mass: 440.96566
• Monoisotopic Mass: 440.19790387
• SMILES: n1(c(CN2Cc3cc(C(CN(C)C)(O)C)ccc3OCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccc(cn1)Cl)(O)C)C
• InChI: InChI=1S/C24H29ClN4O2/c1-24(30,17-27(2)3)19-6-8-22-18(13-19)15-28(11-12-31-22)16-21-5-4-10-29(21)23-9-7-20(25)14-26-23/h4-10,13-14,30H,11-12,15-17H2,1-3H3
• InChIKey: FJRSYODTNYVDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-(dimethylamino)propan-2-ol
• IUPAC Traditional name: 2-(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1-(dimethylamino)propan-2-ol
• Synonyms: 2-(4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1-(dimethylamino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7217392
• LogD (pH = 7.4): 2.241942
• Log P: 3.7639074
• Molar Refractivity: 135.4422 cm^3
• Polarizability: 48.381233 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.64
• LOG S: -3.21
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5