N'-(1,3,4-thiadiazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanediamide

• ChemBase ID: 731435
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCC(=O)Nc1scnn1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCC(=O)Nc1scnn1
• InChI: InChI=1S/C18H21N5O2S/c1-10-6-13(17-14(7-10)11(2)12(3)21-17)8-19-15(24)4-5-16(25)22-18-23-20-9-26-18/h6-7,9,21H,4-5,8H2,1-3H3,(H,19,24)(H,22,23,25)
• InChIKey: POXQVMYUQPQIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1,3,4-thiadiazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanediamide
• IUPAC Traditional name: N'-(1,3,4-thiadiazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]succinamide
• Synonyms: N-1,3,4-thiadiazol-2-yl-N'-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]succinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 1.67
• LOG S: -3.33

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.341379
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9614815
• LogD (pH = 7.4): 1.9610157
• Log P: 1.9614877
• Molar Refractivity: 104.2689 cm^3
• Polarizability: 38.959854 Å^3
• Polar Surface Area: 99.77 Å^2