N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)benzenesulfonamide

• ChemBase ID: 513394
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: S(=O)(=O)(NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)CC(NS(=O)(=O)c2ccccc2)c2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-19(2,3)18-21-13-15-16(22-18)11-20(4,5)12-17(15)23-26(24,25)14-9-7-6-8-10-14/h6-10,13,17,23H,11-12H2,1-5H3
• InChIKey: KGNCYNCQPCDFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)benzenesulfonamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)benzenesulfonamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.159949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4935026
• LogD (pH = 7.4): 4.493222
• Log P: 4.4939165
• Molar Refractivity: 103.498 cm^3
• Polarizability: 40.930042 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -4.96
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3