1-benzyl-6-[(4-chlorophenyl)amino]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase ID: 475172
• Molecular Formular: C19H14ClN5O2
• Molecular Mass: 379.79976
• Monoisotopic Mass: 379.08360239
• SMILES: c12c(ncn2Cc2ccccc2)c(=O)[nH]c(nc1=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1[nH]c(=O)c2c(c(=O)n1)n(cn2)Cc1ccccc1
• InChI: InChI=1S/C19H14ClN5O2/c20-13-6-8-14(9-7-13)22-19-23-17(26)15-16(18(27)24-19)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,22,23,24,26,27)
• InChIKey: TUHXQZXFFGSPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-[(4-chlorophenyl)amino]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC Traditional name: 1-benzyl-6-[(4-chlorophenyl)amino]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• Synonyms: 1-benzyl-6-[(4-chlorophenyl)amino]imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -4.01

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.114949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8897703
• LogD (pH = 7.4): 2.882525
• Log P: 2.8898637
• Molar Refractivity: 102.644 cm^3
• Polarizability: 37.706013 Å^3
• Polar Surface Area: 88.38 Å^2