N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 338361
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-24-18-13-15(27-2)9-8-14(18)12-19(24)20(26)21-10-5-11-25-17-7-4-3-6-16(17)22-23-25/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,21,26)
• InChIKey: QXVWCCKHBSKLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-1-methylindole-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.941893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4457188
• LogD (pH = 7.4): 2.445723
• Log P: 2.445723
• Molar Refractivity: 114.5275 cm^3
• Polarizability: 41.2188 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -4.85
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6