1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea

• ChemBase ID: 416181
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H20N2O3S/c21-18(19-10-12-11-24-17-4-2-1-3-14(12)17)20-13-5-6-15-16(9-13)23-8-7-22-15/h5-6,9,11H,1-4,7-8,10H2,(H2,19,20,21)
• InChIKey: BXFTZOKFCBVARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7038279
• LogD (pH = 7.4): 3.7038276
• Log P: 3.7038279
• Molar Refractivity: 94.5905 cm^3
• Polarizability: 35.39521 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.94
• LOG S: -5.08
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3