2-{[1-(1H-indol-2-yl)ethyl](methyl)amino}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 402612
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1([nH]c2c(c1)cccc2)C(N(CC(=O)Nc1sc(nn1)COC)C)C
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-11(14-8-12-6-4-5-7-13(12)18-14)22(2)9-15(23)19-17-21-20-16(25-17)10-24-3/h4-8,11,18H,9-10H2,1-3H3,(H,19,21,23)
• InChIKey: AYONFWOZJBIYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1H-indol-2-yl)ethyl](methyl)amino}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-{[1-(1H-indol-2-yl)ethyl](methyl)amino}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-[[1-(1H-indol-2-yl)ethyl](methyl)amino]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1891985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34552607
• LogD (pH = 7.4): 1.5709741
• Log P: 1.6705052
• Molar Refractivity: 100.044 cm^3
• Polarizability: 38.35591 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -3.08
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7