1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase ID: 361695
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(c2cc(NC(=O)N(C3CC(OCC3)(C)C)CC)ccc2OCC1=O)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)N(CC)C(=O)CO2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H29N3O4/c1-5-22(15-9-10-27-20(3,4)12-15)19(25)21-14-7-8-17-16(11-14)23(6-2)18(24)13-26-17/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,21,25)
• InChIKey: HQXZDTMJUZLDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC Traditional name: 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.668085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3421507
• LogD (pH = 7.4): 1.3421504
• Log P: 1.3421507
• Molar Refractivity: 104.3038 cm^3
• Polarizability: 39.575012 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.12
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4