1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

• ChemBase ID: 725339
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: n1c(c(sc1)CCNC(=O)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCCc1scnc1C
• InChI: InChI=1S/C16H19N3OS/c1-11-15(21-10-18-11)7-8-17-16(20)19-14-6-5-12-3-2-4-13(12)9-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,17,19,20)
• InChIKey: QTTNMVZOWVBDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.044181
• LogD (pH = 7.4): 3.0445046
• Log P: 3.044509
• Molar Refractivity: 86.4376 cm^3
• Polarizability: 31.955936 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.1
• LOG S: -4.05
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4