1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 723161
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c2c(n(c1)CCC)ccc(c2)NC(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O3/c1-2-9-24-12-22-16-11-15(4-5-17(16)24)23-20(25)21-8-7-14-3-6-18-19(10-14)27-13-26-18/h3-6,10-12H,2,7-9,13H2,1H3,(H2,21,23,25)
• InChIKey: CCHPSSRPASGXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(1-propyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.031345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8471313
• LogD (pH = 7.4): 3.1211789
• Log P: 3.126719
• Molar Refractivity: 102.7087 cm^3
• Polarizability: 39.997414 Å^3
• Polar Surface Area: 77.41 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: 3.45
• LOG S: -4.82
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6