N-benzyl-7-acetamido-N-(2-hydroxyethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 352878
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1ccccc1)CCO)c2)CCc1ncccc1
• Canonical SMILES: OCCN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O3/c1-19(33)29-24-16-21(26(34)30(13-14-32)17-20-7-3-2-4-8-20)15-23-25(24)31(18-28-23)12-10-22-9-5-6-11-27-22/h2-9,11,15-16,18,32H,10,12-14,17H2,1H3,(H,29,33)
• InChIKey: NXAZDFYMUITGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-7-acetamido-N-(2-hydroxyethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-benzyl-7-acetamido-N-(2-hydroxyethyl)-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-benzyl-N-(2-hydroxyethyl)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.554978
• LogD (pH = 7.4): 1.8732058
• Log P: 1.8785393
• 摩尔折射率: 131.1378 cm^3
• 极化性: 50.31783 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.14
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 9