3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 531275
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: n1c(csc1C)CNC(=O)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCc1csc(n1)C
• InChI: InChI=1S/C18H23N3O3S/c1-13-20-15(12-25-13)10-19-18(22)21-14-5-7-16(8-6-14)24-11-17-4-2-3-9-23-17/h5-8,12,17H,2-4,9-11H2,1H3,(H2,19,21,22)
• InChIKey: QOMLPVYPCNRZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3933835
• LogD (pH = 7.4): 2.3943632
• Log P: 2.3943756
• Molar Refractivity: 97.5528 cm^3
• Polarizability: 37.194504 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.38
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6