3-cyclopropyl-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 677073
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C21H26N2O3S/c1-15-8-11-18(27-15)13-23(16-9-10-16)21(24)22-19-6-2-3-7-20(19)26-14-17-5-4-12-25-17/h2-3,6-8,11,16-17H,4-5,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: CTDUDGSZKKDOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-cyclopropyl-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3344603
• LogD (pH = 7.4): 4.334445
• Log P: 4.3344603
• Molar Refractivity: 107.879 cm^3
• Polarizability: 41.005165 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.55
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7