N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide

• ChemBase ID: 838607
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2ncccc2)CC2OCCC2)cc1)N
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O4S/c19-26(23,24)17-8-6-14(7-9-17)18(22)21(13-16-5-3-11-25-16)12-15-4-1-2-10-20-15/h1-2,4,6-10,16H,3,5,11-13H2,(H2,19,23,24)
• InChIKey: IZVVSODEGVUSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86644465
• LogD (pH = 7.4): 0.8827985
• Log P: 0.8841306
• Molar Refractivity: 97.2759 cm^3
• Polarizability: 38.18183 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -1.26
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 6