3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 579089
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-16(26-23-13)10-15-11-25-12-19(15)22-20(24)21-18-8-4-6-14-5-2-3-7-17(14)18/h4,6,8-9,15,19H,2-3,5,7,10-12H2,1H3,(H2,21,22,24)/t15-,19+/m1/s1
• InChIKey: BBWKVDUSMXIYBF-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC Traditional name: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7722673
• LogD (pH = 7.4): 2.7722723
• Log P: 2.7722728
• Molar Refractivity: 100.7641 cm^3
• Polarizability: 37.510197 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -4.35
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 4