1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[2-(5-methylthiophen-2-yl)ethyl]urea

• ChemBase ID: 762060
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1sc(cc1)C)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCc1ccc(s1)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-4-6-14(25-11)8-9-19-18(23)20-13-5-7-15-16(10-13)24-12(2)17(22)21(15)3/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,23)
• InChIKey: WACHFAZDFMBWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[2-(5-methylthiophen-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[2-(5-methylthiophen-2-yl)ethyl]urea
• Synonyms: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[2-(5-methyl-2-thienyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.311054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8871617
• LogD (pH = 7.4): 2.8871613
• Log P: 2.8871617
• Molar Refractivity: 98.2955 cm^3
• Polarizability: 36.73815 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -4.64
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4