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

• ChemBase ID: 382043
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N(Cc1cscc1)CC1OCCC1)cc2)C
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C19H21N3O4S/c1-21-16-5-4-14(9-17(16)26-19(21)24)20-18(23)22(10-13-6-8-27-12-13)11-15-3-2-7-25-15/h4-6,8-9,12,15H,2-3,7,10-11H2,1H3,(H,20,23)
• InChIKey: NWUZYYYINSHQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
• IUPAC Traditional name: 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
• Synonyms: N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4707136
• LogD (pH = 7.4): 2.4707127
• Log P: 2.4707139
• Molar Refractivity: 102.6863 cm^3
• Polarizability: 38.647465 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.54
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5