1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methylurea

• ChemBase ID: 415586
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(C(=O)Nc1cc2c(cc1)COC2)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)COC2)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H22N4O2/c1-12-6-17-18(7-13(12)2)23-19(22-17)9-24(3)20(25)21-16-5-4-14-10-26-11-15(14)8-16/h4-8H,9-11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: KKDXXLIAUWGNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methylurea
• Synonyms: N'-(1,3-dihydro-2-benzofuran-5-yl)-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.928125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6872509
• LogD (pH = 7.4): 3.0546482
• Log P: 3.0625074
• Molar Refractivity: 102.4453 cm^3
• Polarizability: 39.25319 Å^3
• Polar Surface Area: 70.25 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: 2.91
• LOG S: -4.24
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3