7-(4-chlorophenyl)-2-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 597389
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: c12c([nH]c(n1)CCN1CCOCC1)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)CCN1CCOCC1
• InChI: InChI=1S/C19H23ClN4O2/c20-15-3-1-13(2-4-15)14-11-16-18(19(25)21-12-14)23-17(22-16)5-6-24-7-9-26-10-8-24/h1-4,14H,5-12H2,(H,21,25)(H,22,23)
• InChIKey: QUWFVEZDXZXQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorophenyl)-2-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(4-chlorophenyl)-2-[2-(morpholin-4-yl)ethyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(4-chlorophenyl)-2-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.366169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56206536
• LogD (pH = 7.4): 1.6350998
• Log P: 1.6993903
• Molar Refractivity: 101.573 cm^3
• Polarizability: 38.647816 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.58
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4