4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 672695
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O4S/c1-24(22,23)19-8-4-7-18(9-10-19)16(21)14-11-17-15(20)13-6-3-2-5-12(13)14/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,20)
• InChIKey: LHWNDKDWCVLYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2H-isoquinolin-1-one
• Synonyms: 4-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.582516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9152621
• LogD (pH = 7.4): -0.91528636
• Log P: -0.9152611
• Molar Refractivity: 89.8383 cm^3
• Polarizability: 34.6926 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.08
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1