1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophen-2-yl)propan-2-yl]urea

• ChemBase ID: 674099
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)NC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N2O3S/c1-11(9-13-3-2-8-22-13)17-16(19)18-12-4-5-14-15(10-12)21-7-6-20-14/h2-5,8,10-11H,6-7,9H2,1H3,(H2,17,18,19)
• InChIKey: XELVRGMMZSLYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophen-2-yl)propan-2-yl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophen-2-yl)propan-2-yl]urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-methyl-2-(2-thienyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.95681
• LogD (pH = 7.4): 2.9568098
• Log P: 2.95681
• Molar Refractivity: 86.2385 cm^3
• Polarizability: 32.607544 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.1
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4