6-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 655738
• Molecular Formular: C15H13ClN2O3
• Molecular Mass: 304.72832
• Monoisotopic Mass: 304.06146997
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C15H13ClN2O3/c16-11-4-5-13-10(8-11)9-18(6-7-21-13)15(20)12-2-1-3-14(19)17-12/h1-5,8H,6-7,9H2,(H,17,19)
• InChIKey: WWJHLAFNZFMHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyridin-2-one
• Synonyms: 6-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.56701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2841861
• LogD (pH = 7.4): 1.2816099
• Log P: 1.2842195
• Molar Refractivity: 80.8778 cm^3
• Polarizability: 29.963823 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -2.04
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 1