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

• ChemBase ID: 460318
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H18N4O2S/c1-11-14-9-13(25-3)5-7-15(14)20-18(11)19(24)23(2)10-12-4-6-16-17(8-12)22-26-21-16/h4-9,20H,10H2,1-3H3
• InChIKey: LPKAMFRNWQRATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -4.6

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.791753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5138535
• LogD (pH = 7.4): 3.5138535
• Log P: 3.5138535
• Molar Refractivity: 102.4932 cm^3
• Polarizability: 40.388477 Å^3
• Polar Surface Area: 71.11 Å^2