N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 432280
• Molecular Formular: C17H15N3OS
• Molecular Mass: 309.3855
• Monoisotopic Mass: 309.09358312
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)C1c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H15N3OS/c21-17(14-7-6-12-3-1-2-4-13(12)14)18-10-11-5-8-15-16(9-11)20-22-19-15/h1-5,8-9,14H,6-7,10H2,(H,18,21)
• InChIKey: IHDCPRXLVZCTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4885113
• LogD (pH = 7.4): 3.4885116
• Log P: 3.4885116
• Molar Refractivity: 86.993 cm^3
• Polarizability: 34.06524 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -3.81
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3