3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(4-methylmorpholin-2-yl)methyl]urea

• ChemBase ID: 753172
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)NCC2OCCN(C2)C)cc1
• Canonical SMILES: CN1CCOC(C1)CNC(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-24-10-11-26-16(13-24)12-21-20(25)22-15-8-6-14(7-9-15)19-23-17-4-2-3-5-18(17)27-19/h2-9,16H,10-13H2,1H3,(H2,21,22,25)
• InChIKey: VVTKJKXQGQJJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(4-methylmorpholin-2-yl)methyl]urea
• IUPAC Traditional name: 3-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(4-methylmorpholin-2-yl)methyl]urea
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-N'-[(4-methylmorpholin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1093354
• LogD (pH = 7.4): 2.253645
• Log P: 2.3323877
• Molar Refractivity: 113.0249 cm^3
• Polarizability: 40.814922 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.98
• LOG S: -4.42
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4