3-tert-butyl-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea

• ChemBase ID: 737236
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)NC(C)(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)NC(C)(C)C)C
• InChI: InChI=1S/C18H27N3O/c1-7-15-12(3)14-9-11(2)8-13(16(14)20-15)10-19-17(22)21-18(4,5)6/h8-9,20H,7,10H2,1-6H3,(H2,19,21,22)
• InChIKey: PSYIGMLUFVEBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea
• IUPAC Traditional name: 3-tert-butyl-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea
• Synonyms: N-(tert-butyl)-N'-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Polarizability: 36.08096 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.472963
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.7096395
• LogD (pH = 7.4): 3.7096395
• Log P: 3.7096395
• Molar Refractivity: 92.1968 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 1
• H Donor: 3
• Log P: 3.83
• LOG S: -4.67