1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 332529
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H23N5O3/c29-23(24-11-5-12-27-13-10-17-6-1-2-7-20(17)27)19-15-28(26-25-19)14-18-16-30-21-8-3-4-9-22(21)31-18/h1-4,6-10,13,15,18H,5,11-12,14,16H2,(H,24,29)
• InChIKey: KPSGDUKWIJDRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(indol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.726893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0391355
• LogD (pH = 7.4): 3.0391178
• Log P: 3.039136
• Molar Refractivity: 126.5757 cm^3
• Polarizability: 45.085182 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.36
• LOG S: -6.69
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 7