1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea

• ChemBase ID: 698637
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(oc(cc1)C)C(CNC(=O)Nc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12-4-6-15(25-12)14(21(2)3)11-19-18(22)20-13-5-7-16-17(10-13)24-9-8-23-16/h4-7,10,14H,8-9,11H2,1-3H3,(H2,19,20,22)
• InChIKey: BZFWVFWUJDVOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3825209
• LogD (pH = 7.4): 1.2818542
• Log P: 1.676912
• Molar Refractivity: 95.2943 cm^3
• Polarizability: 35.949547 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -3.92
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 5