1-butyl-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 545368
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)N(Cc1ccncc1)CCCC)c(c2)OC
• Canonical SMILES: CCCCN(C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-3-4-9-24(12-13-5-7-20-8-6-13)19(26)23-16-10-14-15(11-17(16)27-2)22-18(25)21-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,26)(H2,21,22,25)
• InChIKey: PEHJUNRUVAHOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 1-butyl-3-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N-butyl-N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-(pyridin-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712888
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0603635
• LogD (pH = 7.4): 2.1683152
• Log P: 2.1699548
• Molar Refractivity: 106.1204 cm^3
• Polarizability: 38.377663 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.37
• LOG S: -2.62
• Polar Surface Area: 103.11 Å^2
• Rotatable Bonds: 7