1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 792085
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N(CC1CC1)CCC1=CCCCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C21H27N3O3/c25-20-14-27-19-12-17(8-9-18(19)23-20)22-21(26)24(13-16-6-7-16)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: HBGMDQVUZADTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 1-[2-(cyclohex-1-en-1-yl)ethyl]-1-(cyclopropylmethyl)-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9620266
• LogD (pH = 7.4): 2.9620042
• Log P: 2.9620268
• Molar Refractivity: 107.3732 cm^3
• Polarizability: 39.735195 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.6
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6