3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea

• ChemBase ID: 499210
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(c(c(c2c(c1)[nH]cn2)C)C)NC(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1cc2[nH]cnc2c(c1C)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-12(2)17-16(20-10-21-17)7-15(11)22-18(24)19-8-13(9-23)6-14-4-3-5-25-14/h3-5,7,10,13,23H,6,8-9H2,1-2H3,(H,20,21)(H2,19,22,24)
• InChIKey: JFIDWVFLWAXLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• IUPAC Traditional name: 3-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• Synonyms: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-N'-[3-hydroxy-2-(2-thienylmethyl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.655114
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.0001287
• LogD (pH = 7.4): 2.6963835
• Log P: 2.754623
• Molar Refractivity: 100.8013 cm^3
• Polarizability: 38.573246 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.81
• LOG S: -4.21
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6