1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-(3-ethoxypropyl)urea

• ChemBase ID: 617053
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCCCOCC)C
• Canonical SMILES: CCOCCCNC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C15H22N4O3/c1-4-22-9-5-8-16-14(20)17-11-6-7-12-13(10-11)19(3)15(21)18(12)2/h6-7,10H,4-5,8-9H2,1-3H3,(H2,16,17,20)
• InChIKey: PUVYHYHBVHLYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-(3-ethoxypropyl)urea
• IUPAC Traditional name: 1-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-3-(3-ethoxypropyl)urea
• Synonyms: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-(3-ethoxypropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7330412
• LogD (pH = 7.4): 0.7330408
• Log P: 0.7330412
• Molar Refractivity: 85.3205 cm^3
• Polarizability: 31.553421 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.67
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6