1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase ID: 572790
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H21N5O3/c1-10(2)21-11(3)18-15(20-21)19-16(22)17-8-12-9-23-13-6-4-5-7-14(13)24-12/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19,20,22)
• InChIKey: CCIHAEHPRLQMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7922807
• LogD (pH = 7.4): 1.79226
• Log P: 1.7922814
• Molar Refractivity: 100.8426 cm^3
• Polarizability: 33.44471 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -3.92
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 4