N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(4-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 670546
• Molecular Formular: C20H22N4O4S
• Molecular Mass: 414.47808
• Monoisotopic Mass: 414.1361762
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3[nH]cc(c3)C)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C20H22N4O4S/c1-13-7-19(21-10-13)20(25)24-6-5-15-9-18(4-3-16(15)12-24)29(26,27)22-11-17-8-14(2)28-23-17/h3-4,7-10,21-22H,5-6,11-12H2,1-2H3
• InChIKey: AEQSVUINRRMBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(4-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(4-methyl-1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-[(5-methylisoxazol-3-yl)methyl]-2-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7486544
• LogD (pH = 7.4): 1.7479149
• Log P: 1.7486651
• Molar Refractivity: 110.2662 cm^3
• Polarizability: 41.53934 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -3.35
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 4