1-methyl-1-(oxan-2-ylmethyl)-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase ID: 678651
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: c1(=O)[nH]c2c(o1)cc(NC(=O)N(CC1OCCCC1)C)cc2
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C15H19N3O4/c1-18(9-11-4-2-3-7-21-11)14(19)16-10-5-6-12-13(8-10)22-15(20)17-12/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,19)(H,17,20)
• InChIKey: ULRINKHWBYBENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-(oxan-2-ylmethyl)-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC Traditional name: 1-methyl-1-(oxan-2-ylmethyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
• Synonyms: N-methyl-N'-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5462618
• LogD (pH = 7.4): 1.5431776
• Log P: 1.5463012
• Molar Refractivity: 82.453 cm^3
• Polarizability: 30.404964 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.35
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3