1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase ID: 446028
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N(CC1CC1)CCC1=CCCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-20-13-17-12-18(8-9-19(17)23-20)22-21(26)24(14-16-6-7-16)11-10-15-4-2-1-3-5-15/h4,8-9,12,16H,1-3,5-7,10-11,13-14H2,(H,22,26)(H,23,25)
• InChIKey: PAVGMJFSFWTXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC Traditional name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.279463
• LogD (pH = 7.4): 3.279462
• Log P: 3.279463
• Molar Refractivity: 106.133 cm^3
• Polarizability: 39.046326 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.33
• LOG S: -4.62
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6