4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 859303
• Molecular Formular: C26H31ClN4O2
• Molecular Mass: 467.00294
• Monoisotopic Mass: 466.21355393
• SMILES: n1(c(CN2Cc3c(OCC2)ccc(c3)CN2C[C@@H](O[C@@H](C2)C)C)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C26H31ClN4O2/c1-19-14-30(15-20(2)33-19)16-21-5-7-25-22(12-21)17-29(10-11-32-25)18-24-4-3-9-31(24)26-8-6-23(27)13-28-26/h3-9,12-13,19-20H,10-11,14-18H2,1-2H3/t19-,20+
• InChIKey: LKVNZDXQEPWYCN-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8188646
• LogD (pH = 7.4): 4.389222
• Log P: 4.7283154
• Molar Refractivity: 142.7536 cm^3
• Polarizability: 51.411625 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.99
• LOG S: -3.1
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5