1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 776708
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCc1nc(sc1)N1CCCC1)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)n2C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N5O3S/c1-21-13-5-4-11(8-14(13)25-17(21)24)19-15(23)18-9-12-10-26-16(20-12)22-6-2-3-7-22/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,18,19,23)
• InChIKey: QWIHKDVBWYDRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Polarizability: 36.40354 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.153496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9859849
• LogD (pH = 7.4): 1.9863572
• Log P: 1.9863627
• Molar Refractivity: 98.5582 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.54