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

• ChemBase ID: 748734
• Molecular Formular: C19H15ClN2O3
• Molecular Mass: 354.787
• Monoisotopic Mass: 354.07712003
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H15ClN2O3/c20-14-5-6-17-13(9-14)11-22(7-8-25-17)19(24)15-10-12-3-1-2-4-16(12)21-18(15)23/h1-6,9-10H,7-8,11H2,(H,21,23)
• InChIKey: JPQMWUWVZYCCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8241165
• LogD (pH = 7.4): 2.8241148
• Log P: 2.8241165
• Molar Refractivity: 96.8807 cm^3
• Polarizability: 36.141186 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: 2.6
• LOG S: -4.01
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 1