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

• ChemBase ID: 353322
• Molecular Formular: C19H20ClN3O4
• Molecular Mass: 389.8328
• Monoisotopic Mass: 389.11423382
• SMILES: N1(C(=O)C2OCCNC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CNCCO1
• InChI: InChI=1S/C19H20ClN3O4/c20-14-1-2-15(22-9-14)12-7-13-11-23(4-6-27-18(13)16(24)8-12)19(25)17-10-21-3-5-26-17/h1-2,7-9,17,21,24H,3-6,10-11H2
• InChIKey: MTTPOBYKFCJHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.462347
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.76309484
• LogD (pH = 7.4): 0.9300646
• Log P: 1.2783256
• Molar Refractivity: 99.7132 cm^3
• Polarizability: 40.253597 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.36
• LOG S: -2.35
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 2