N-(cyclopropylmethyl)-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 661339
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n1c([nH]c2c1cc(C(=O)N(CC1CC1)CCOC)cc2)CO
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)nc([nH]2)CO)CC1CC1
• InChI: InChI=1S/C16H21N3O3/c1-22-7-6-19(9-11-2-3-11)16(21)12-4-5-13-14(8-12)18-15(10-20)17-13/h4-5,8,11,20H,2-3,6-7,9-10H2,1H3,(H,17,18)
• InChIKey: HRQWVNPUQIBTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(cyclopropylmethyl)-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.692576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5854356
• LogD (pH = 7.4): 0.59657407
• Log P: 0.5969149
• Molar Refractivity: 82.9687 cm^3
• Polarizability: 32.792213 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.54
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7