N-ethyl-3-[1-(propan-2-yl)-5-[(propan-2-yl)sulfamoyl]-1H-1,3-benzodiazol-2-yl]propanamide

• ChemBase ID: 664997
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C(C)C)CCC(=O)NCC)NC(C)C
• Canonical SMILES: CCNC(=O)CCc1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-6-19-18(23)10-9-17-20-15-11-14(26(24,25)21-12(2)3)7-8-16(15)22(17)13(4)5/h7-8,11-13,21H,6,9-10H2,1-5H3,(H,19,23)
• InChIKey: ZDINKUUEAUGFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-[1-(propan-2-yl)-5-[(propan-2-yl)sulfamoyl]-1H-1,3-benzodiazol-2-yl]propanamide
• IUPAC Traditional name: N-ethyl-3-[1-isopropyl-5-(isopropylsulfamoyl)-1,3-benzodiazol-2-yl]propanamide
• Synonyms: N-ethyl-3-{1-isopropyl-5-[(isopropylamino)sulfonyl]-1H-benzimidazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.573945
• LogD (pH = 7.4): 1.5796896
• Log P: 1.5811218
• Molar Refractivity: 102.0561 cm^3
• Polarizability: 41.307327 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -4.06
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7