4-methoxy-3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 599974
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2OC)C(c2n(ccc2)CC1)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCn2c(C1C)ccc2)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-11-14-4-3-7-18(14)8-9-19(11)16(20)13-10-12(24(17,21)22)5-6-15(13)23-2/h3-7,10-11H,8-9H2,1-2H3,(H2,17,21,22)
• InChIKey: RDTIPNCYANDGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-3-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzenesulfonamide
• Synonyms: 4-methoxy-3-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.230493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9126751
• LogD (pH = 7.4): 0.91211426
• Log P: 0.91268224
• Molar Refractivity: 90.1463 cm^3
• Polarizability: 34.947235 Å^3
• Polar Surface Area: 94.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -3.21
• Polar Surface Area: 94.63 Å^2
• Rotatable Bonds: 2