N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-chloro-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 680549
• Molecular Formular: C18H15ClN4OS
• Molecular Mass: 370.8559
• Monoisotopic Mass: 370.0655098
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc2c(n1C)cccc2Cl)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H15ClN4OS/c1-22(10-11-6-7-14-15(8-11)21-25-20-14)18(24)17-9-12-13(19)4-3-5-16(12)23(17)2/h3-9H,10H2,1-2H3
• InChIKey: CMXBTYXURSONNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-chloro-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-chloro-N,1-dimethylindole-2-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-chloro-N,1-dimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.985824
• LogD (pH = 7.4): 3.9858243
• Log P: 3.9858243
• Molar Refractivity: 100.6903 cm^3
• Polarizability: 39.739876 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -5.17
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3